FMO DATABASE

FMODB ID: P9852

Calculation Name: 2QFE-A-Xray26

Preferred Name:

Target Type:

Ligand Name: bromide ion

ligand 3-letter code: BR

PDB ID: 2QFE

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y6W3

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	274
LigandCharge	BR-=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1822612.962021
FMO2-HF: Nuclear repulsion	1713937.503903
FMO2-HF: Total energy	-108675.458117
FMO2-MP2: Total energy	-108861.34715

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:674:ACE)

Summations of interaction energy for fragment #1(A:674:ACE)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-4.296	-3.4	-0.011	-0.41	-0.475	0

Interaction energy analysis for fragmet #1(A:674:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.027

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	676	SER	0	-0.015	-0.033	3.881	0.830	1.717	-0.010	-0.409	-0.467
4	A	677	SER	0	-0.012	-0.013	7.083	-0.097	-0.097	0.000	0.000	0.000
5	A	678	GLY	0	0.078	0.070	10.121	0.007	0.007	0.000	0.000	0.000
6	A	679	LEU	0	-0.054	-0.014	13.462	0.055	0.055	0.000	0.000	0.000
7	A	680	VAL	0	0.068	0.049	15.401	0.018	0.018	0.000	0.000	0.000
8	A	681	PRO	0	-0.010	-0.002	17.868	0.018	0.018	0.000	0.000	0.000
9	A	682	ARG	1	0.979	0.985	19.533	0.088	0.088	0.000	0.000	0.000
10	A	683	GLY	0	0.025	0.017	19.946	0.003	0.003	0.000	0.000	0.000
11	A	684	SER	0	0.006	0.024	18.907	0.010	0.010	0.000	0.000	0.000
12	A	685	PRO	0	0.074	0.038	20.121	0.007	0.007	0.000	0.000	0.000
13	A	686	TYR	0	-0.034	-0.005	16.828	0.003	0.003	0.000	0.000	0.000
14	A	687	THR	0	0.009	-0.013	16.121	-0.019	-0.019	0.000	0.000	0.000
15	A	688	LEU	0	-0.029	-0.002	10.651	0.031	0.031	0.000	0.000	0.000
16	A	689	SER	0	0.031	-0.001	10.767	-0.021	-0.021	0.000	0.000	0.000
17	A	690	LYS	1	0.818	0.914	5.277	0.768	0.768	0.000	0.000	0.000
18	A	691	ARG	1	0.796	0.864	8.116	0.678	0.678	0.000	0.000	0.000
19	A	692	ILE	0	0.027	0.028	7.678	-0.591	-0.591	0.000	0.000	0.000
20	A	693	ASN	0	-0.024	-0.023	9.760	0.042	0.042	0.000	0.000	0.000
21	A	694	GLY	0	0.095	0.052	11.687	-0.042	-0.042	0.000	0.000	0.000
22	A	695	LYS	1	0.887	0.948	14.470	0.277	0.277	0.000	0.000	0.000
23	A	696	TRP	0	0.019	0.046	18.065	0.000	0.000	0.000	0.000	0.000
24	A	697	SER	0	-0.038	-0.057	21.149	0.004	0.004	0.000	0.000	0.000
25	A	698	GLY	0	0.013	0.008	23.080	-0.003	-0.003	0.000	0.000	0.000
26	A	699	GLN	0	0.047	0.004	22.174	-0.002	-0.002	0.000	0.000	0.000
27	A	700	SER	0	0.058	0.081	21.300	-0.003	-0.003	0.000	0.000	0.000
28	A	701	ALA	0	-0.015	0.001	23.269	-0.012	-0.012	0.000	0.000	0.000
29	A	702	GLY	0	0.073	0.041	25.101	0.017	0.017	0.000	0.000	0.000
30	A	703	GLY	0	-0.007	0.028	26.760	0.012	0.012	0.000	0.000	0.000
31	A	704	CYS	0	0.024	0.035	27.696	-0.004	-0.004	0.000	0.000	0.000
32	A	705	GLY	0	0.067	0.034	29.322	0.005	0.005	0.000	0.000	0.000
33	A	706	ASN	0	0.028	0.018	31.044	0.006	0.006	0.000	0.000	0.000
34	A	707	PHE	0	-0.045	-0.027	31.685	0.009	0.009	0.000	0.000	0.000
35	A	708	GLN	0	0.051	0.029	31.871	-0.009	-0.009	0.000	0.000	0.000
36	A	709	GLU	-1	-0.960	-0.973	32.749	-0.076	-0.076	0.000	0.000	0.000
37	A	710	THR	0	-0.038	-0.045	29.383	0.001	0.001	0.000	0.000	0.000
38	A	711	HIS	1	0.740	0.862	26.334	0.134	0.134	0.000	0.000	0.000
39	A	712	LYS	1	0.913	0.936	26.029	0.081	0.081	0.000	0.000	0.000
40	A	713	ASN	0	0.008	0.002	25.009	-0.003	-0.003	0.000	0.000	0.000
41	A	714	ASN	0	-0.039	0.000	22.199	-0.017	-0.017	0.000	0.000	0.000
42	A	715	PRO	0	0.013	0.019	17.227	0.006	0.006	0.000	0.000	0.000
43	A	716	ILE	0	-0.009	0.001	17.842	0.010	0.010	0.000	0.000	0.000
44	A	717	TYR	0	-0.014	-0.015	11.808	0.010	0.010	0.000	0.000	0.000
45	A	718	GLN	0	-0.003	0.004	13.947	0.059	0.059	0.000	0.000	0.000
46	A	719	PHE	0	0.014	-0.007	13.313	-0.056	-0.056	0.000	0.000	0.000
47	A	720	HIS	0	0.025	0.017	13.791	0.033	0.033	0.000	0.000	0.000
48	A	721	ILE	0	0.038	0.044	14.615	-0.016	-0.016	0.000	0.000	0.000
49	A	722	GLU	-1	-0.872	-0.943	14.754	-0.011	-0.011	0.000	0.000	0.000
50	A	723	LYS	1	0.907	0.964	17.844	0.029	0.029	0.000	0.000	0.000
51	A	724	THR	0	0.014	0.021	19.821	-0.010	-0.010	0.000	0.000	0.000
52	A	725	GLY	0	0.069	0.071	21.226	0.016	0.016	0.000	0.000	0.000
53	A	726	PRO	0	-0.020	0.018	20.071	-0.010	-0.010	0.000	0.000	0.000
54	A	727	LEU	0	-0.009	-0.007	15.488	-0.012	-0.012	0.000	0.000	0.000
55	A	728	LEU	0	-0.035	-0.001	17.714	0.015	0.015	0.000	0.000	0.000
56	A	729	ILE	0	0.016	0.009	16.383	-0.034	-0.034	0.000	0.000	0.000
57	A	730	GLU	-1	-0.759	-0.860	16.815	-0.219	-0.219	0.000	0.000	0.000
58	A	731	LEU	0	0.002	0.005	16.840	-0.058	-0.058	0.000	0.000	0.000
59	A	732	ARG	1	0.807	0.862	17.592	0.301	0.301	0.000	0.000	0.000
60	A	733	GLY	0	0.047	0.015	18.788	-0.032	-0.032	0.000	0.000	0.000
61	A	734	PRO	0	-0.053	-0.020	21.294	0.016	0.016	0.000	0.000	0.000
62	A	735	ARG	1	0.998	0.991	24.017	0.118	0.118	0.000	0.000	0.000
63	A	736	GLN	0	-0.054	-0.034	26.780	0.003	0.003	0.000	0.000	0.000
64	A	737	TYR	0	-0.048	-0.030	24.610	0.014	0.014	0.000	0.000	0.000
65	A	738	SER	0	-0.017	-0.004	27.117	-0.007	-0.007	0.000	0.000	0.000
66	A	739	VAL	0	0.003	-0.020	23.077	0.000	0.000	0.000	0.000	0.000
67	A	740	GLY	0	0.094	0.031	24.388	0.012	0.012	0.000	0.000	0.000
68	A	741	PHE	0	-0.044	-0.029	20.987	-0.022	-0.022	0.000	0.000	0.000
69	A	742	GLU	-1	-0.765	-0.832	22.968	-0.127	-0.127	0.000	0.000	0.000
70	A	743	VAL	0	0.000	-0.014	20.361	-0.024	-0.024	0.000	0.000	0.000
71	A	744	VAL	0	0.022	0.007	22.144	0.021	0.021	0.000	0.000	0.000
72	A	745	THR	0	-0.038	-0.029	22.509	-0.015	-0.015	0.000	0.000	0.000
73	A	746	VAL	0	-0.015	0.012	20.964	0.010	0.010	0.000	0.000	0.000
74	A	747	SER	0	-0.035	-0.024	22.645	0.017	0.017	0.000	0.000	0.000
75	A	748	THR	0	-0.073	-0.041	23.259	-0.008	-0.008	0.000	0.000	0.000
76	A	749	LEU	0	0.028	-0.003	24.380	0.006	0.006	0.000	0.000	0.000
77	A	750	GLY	0	-0.043	-0.004	26.732	0.006	0.006	0.000	0.000	0.000
78	A	751	ASP	-1	-0.909	-0.959	28.588	-0.032	-0.032	0.000	0.000	0.000
79	A	752	PRO	0	-0.031	-0.019	30.922	-0.004	-0.004	0.000	0.000	0.000
80	A	753	GLY	0	0.001	0.008	31.058	0.003	0.003	0.000	0.000	0.000
81	A	754	PRO	0	-0.029	-0.026	32.034	-0.003	-0.003	0.000	0.000	0.000
82	A	755	HIS	0	-0.002	0.006	27.746	-0.001	-0.001	0.000	0.000	0.000
83	A	756	GLY	0	-0.010	0.004	27.898	-0.009	-0.009	0.000	0.000	0.000
84	A	757	PHE	0	-0.020	-0.009	23.379	0.005	0.005	0.000	0.000	0.000
85	A	758	LEU	0	0.005	0.012	28.148	-0.001	-0.001	0.000	0.000	0.000
86	A	759	ARG	1	0.912	0.938	26.808	0.111	0.111	0.000	0.000	0.000
87	A	760	LYS	1	0.903	0.951	25.600	0.118	0.118	0.000	0.000	0.000
88	A	761	SER	0	0.042	-0.016	25.506	-0.013	-0.013	0.000	0.000	0.000
89	A	762	SER	0	0.022	-0.005	23.874	0.003	0.003	0.000	0.000	0.000
90	A	763	GLY	0	0.044	0.022	25.776	0.006	0.006	0.000	0.000	0.000
91	A	764	ASP	-1	-0.874	-0.909	29.524	-0.095	-0.095	0.000	0.000	0.000
92	A	765	TYR	0	0.023	-0.035	26.746	-0.006	-0.006	0.000	0.000	0.000
93	A	766	ARG	1	0.869	0.903	27.435	0.128	0.128	0.000	0.000	0.000
94	A	767	CYS	0	-0.058	-0.031	27.327	-0.008	-0.008	0.000	0.000	0.000
95	A	768	GLY	0	0.008	0.017	24.627	0.003	0.003	0.000	0.000	0.000
96	A	769	PHE	0	0.022	0.023	20.351	-0.024	-0.024	0.000	0.000	0.000
97	A	770	CYS	0	-0.005	0.038	22.353	0.015	0.015	0.000	0.000	0.000
98	A	771	TYR	0	0.020	-0.002	21.521	-0.024	-0.024	0.000	0.000	0.000
99	A	772	LEU	0	0.060	0.041	21.508	0.015	0.015	0.000	0.000	0.000
100	A	773	GLU	-1	-0.788	-0.860	21.345	-0.140	-0.140	0.000	0.000	0.000
101	A	774	LEU	0	0.006	-0.008	21.675	0.014	0.014	0.000	0.000	0.000
102	A	775	GLU	-1	-0.800	-0.897	22.284	-0.084	-0.084	0.000	0.000	0.000
103	A	776	ASN	0	-0.054	-0.042	24.081	0.012	0.012	0.000	0.000	0.000
104	A	777	ILE	0	0.058	0.058	19.712	0.008	0.008	0.000	0.000	0.000
105	A	778	PRO	0	0.015	0.020	22.786	0.007	0.007	0.000	0.000	0.000
106	A	779	SER	0	-0.020	-0.001	20.580	-0.008	-0.008	0.000	0.000	0.000
107	A	780	GLY	0	0.038	-0.012	20.078	0.011	0.011	0.000	0.000	0.000
108	A	781	ILE	0	-0.044	0.008	17.992	-0.012	-0.012	0.000	0.000	0.000
109	A	782	PHE	0	0.011	-0.002	18.306	0.020	0.020	0.000	0.000	0.000
110	A	783	ASN	0	0.069	0.019	17.816	-0.042	-0.042	0.000	0.000	0.000
111	A	784	ILE	0	-0.033	-0.014	16.135	0.013	0.013	0.000	0.000	0.000
112	A	785	ILE	0	0.056	0.033	18.370	-0.027	-0.027	0.000	0.000	0.000
113	A	786	PRO	0	-0.011	0.014	17.645	0.021	0.021	0.000	0.000	0.000
114	A	787	SER	0	0.008	0.004	20.825	0.009	0.009	0.000	0.000	0.000
115	A	788	THR	0	0.032	0.017	23.882	-0.004	-0.004	0.000	0.000	0.000
116	A	789	PHE	0	0.016	0.016	26.269	0.007	0.007	0.000	0.000	0.000
117	A	790	LEU	0	-0.050	-0.023	29.834	0.007	0.007	0.000	0.000	0.000
118	A	791	PRO	0	0.069	0.039	29.195	-0.010	-0.010	0.000	0.000	0.000
119	A	792	LYS	1	0.860	0.924	28.637	0.108	0.108	0.000	0.000	0.000
120	A	793	GLN	0	-0.056	-0.016	27.331	0.002	0.002	0.000	0.000	0.000
121	A	794	GLU	-1	-0.828	-0.918	24.487	-0.147	-0.147	0.000	0.000	0.000
122	A	795	GLY	0	-0.037	-0.012	22.458	0.013	0.013	0.000	0.000	0.000
123	A	796	PRO	0	-0.041	-0.020	17.768	-0.009	-0.009	0.000	0.000	0.000
124	A	797	PHE	0	0.051	0.019	15.288	0.032	0.032	0.000	0.000	0.000
125	A	798	PHE	0	0.006	-0.007	12.392	-0.055	-0.055	0.000	0.000	0.000
126	A	799	LEU	0	0.015	0.012	13.147	0.084	0.084	0.000	0.000	0.000
127	A	800	ASP	-1	-0.733	-0.839	12.214	-0.681	-0.681	0.000	0.000	0.000
128	A	801	PHE	0	0.032	0.017	11.556	0.100	0.100	0.000	0.000	0.000
129	A	802	ASN	0	0.003	0.008	12.212	-0.084	-0.084	0.000	0.000	0.000
130	A	803	SER	0	-0.011	-0.027	13.493	0.009	0.009	0.000	0.000	0.000
131	A	804	ILE	0	0.012	0.001	15.436	0.012	0.012	0.000	0.000	0.000
132	A	805	ILE	0	-0.084	-0.019	14.845	0.037	0.037	0.000	0.000	0.000
133	A	806	PRO	0	0.003	0.015	9.643	-0.042	-0.042	0.000	0.000	0.000
134	A	807	ILE	0	0.005	0.015	10.336	0.064	0.064	0.000	0.000	0.000
135	A	808	LYS	1	0.834	0.913	9.301	-0.109	-0.109	0.000	0.000	0.000
136	A	809	ILE	0	0.066	0.016	8.904	0.069	0.069	0.000	0.000	0.000
137	A	810	THR	0	0.036	0.038	8.791	-0.113	-0.113	0.000	0.000	0.000
138	A	811	GLN	0	0.082	0.043	10.898	-0.051	-0.051	0.000	0.000	0.000
139	A	812	LEU	0	-0.077	-0.031	12.997	0.041	0.041	0.000	0.000	0.000
140	A	813	GLN	-1	-0.691	-0.799	16.575	-0.245	-0.245	0.000	0.000	0.000
141	A	1	BR-	-1	-0.914	-0.939	23.619	-0.155	-0.155	0.000	0.000	0.000
142	A	2	BR-	-1	-0.928	-0.936	27.239	-0.138	-0.138	0.000	0.000	0.000
143	A	3	BR-	-1	-0.919	-0.929	22.734	-0.193	-0.193	0.000	0.000	0.000
144	A	4	BR-	-1	-0.925	-0.939	17.387	-0.317	-0.317	0.000	0.000	0.000
145	A	5	BR-	-1	-0.906	-0.867	9.710	-0.953	-0.953	0.000	0.000	0.000
146	A	6	BR-	-1	-0.909	-0.934	8.165	-0.284	-0.284	0.000	0.000	0.000
147	A	7	BR-	-1	-0.885	-0.901	6.571	-0.955	-0.946	-0.001	-0.001	-0.008
148	A	8	BR-	-1	-0.905	-0.857	8.907	-1.103	-1.103	0.000	0.000	0.000
149	A	9	BR-	-1	-0.900	-0.860	26.417	-0.102	-0.102	0.000	0.000	0.000
150	A	10	BR-	-1	-0.946	-0.964	29.781	-0.115	-0.115	0.000	0.000	0.000
151	A	11	BR-	-1	-0.870	-0.836	28.097	-0.135	-0.135	0.000	0.000	0.000
152	A	12	BR-	-1	-0.916	-0.923	33.217	-0.103	-0.103	0.000	0.000	0.000
153	A	13	BR-	-1	-0.936	-0.919	35.767	-0.083	-0.083	0.000	0.000	0.000
154	A	14	BR-	-1	-0.910	-0.930	31.989	-0.091	-0.091	0.000	0.000	0.000
155	A	15	BR-	-1	-0.933	-0.940	15.662	-0.292	-0.292	0.000	0.000	0.000
156	A	16	BR-	-1	-0.915	-0.796	21.131	-0.146	-0.146	0.000	0.000	0.000
157	A	17	BR-	-1	-0.892	-0.912	25.385	-0.129	-0.129	0.000	0.000	0.000
158	A	18	BR-	-1	-0.904	-0.902	29.296	-0.114	-0.114	0.000	0.000	0.000
159	A	19	HOH	0	0.001	-0.006	26.773	-0.001	-0.001	0.000	0.000	0.000
160	A	20	HOH	0	0.010	0.005	26.636	-0.005	-0.005	0.000	0.000	0.000
161	A	21	HOH	0	-0.010	-0.004	24.459	0.004	0.004	0.000	0.000	0.000
162	A	22	HOH	0	-0.027	-0.020	26.297	0.004	0.004	0.000	0.000	0.000
163	A	23	HOH	0	-0.041	-0.024	27.016	-0.004	-0.004	0.000	0.000	0.000
164	A	24	HOH	0	-0.030	-0.015	15.914	0.021	0.021	0.000	0.000	0.000
165	A	25	HOH	0	0.005	0.000	23.895	0.003	0.003	0.000	0.000	0.000
166	A	26	HOH	0	0.008	-0.002	11.384	0.017	0.017	0.000	0.000	0.000
167	A	28	HOH	0	-0.025	-0.020	11.398	-0.025	-0.025	0.000	0.000	0.000
168	A	29	HOH	0	0.010	-0.013	25.629	0.001	0.001	0.000	0.000	0.000
169	A	30	HOH	0	0.032	0.017	31.516	-0.001	-0.001	0.000	0.000	0.000
170	A	31	HOH	0	-0.012	-0.016	14.241	0.019	0.019	0.000	0.000	0.000
171	A	32	HOH	0	0.022	0.014	33.721	-0.003	-0.003	0.000	0.000	0.000
172	A	33	HOH	0	0.010	-0.002	25.881	0.001	0.001	0.000	0.000	0.000
173	A	34	HOH	0	0.023	0.015	30.809	-0.001	-0.001	0.000	0.000	0.000
174	A	35	HOH	0	-0.005	-0.027	9.001	-0.014	-0.014	0.000	0.000	0.000
175	A	36	HOH	0	-0.010	-0.021	21.446	0.003	0.003	0.000	0.000	0.000
176	A	37	HOH	0	-0.023	-0.059	26.000	-0.004	-0.004	0.000	0.000	0.000
177	A	38	HOH	0	-0.041	-0.061	26.621	0.004	0.004	0.000	0.000	0.000
178	A	40	HOH	0	-0.002	-0.019	30.468	-0.003	-0.003	0.000	0.000	0.000
179	A	41	HOH	0	-0.026	-0.030	15.876	0.010	0.010	0.000	0.000	0.000
180	A	42	HOH	0	-0.045	-0.050	27.542	0.003	0.003	0.000	0.000	0.000
181	A	43	HOH	0	-0.020	-0.015	22.577	0.003	0.003	0.000	0.000	0.000
182	A	44	HOH	0	-0.028	-0.021	30.386	0.002	0.002	0.000	0.000	0.000
183	A	45	HOH	0	-0.053	-0.035	9.201	0.023	0.023	0.000	0.000	0.000
184	A	48	HOH	0	-0.042	-0.029	27.996	0.001	0.001	0.000	0.000	0.000
185	A	49	HOH	0	-0.043	-0.029	16.651	0.010	0.010	0.000	0.000	0.000
186	A	50	HOH	0	-0.018	-0.020	15.215	0.003	0.003	0.000	0.000	0.000
187	A	52	HOH	0	-0.038	-0.010	19.191	0.001	0.001	0.000	0.000	0.000
188	A	53	HOH	0	0.021	0.020	28.162	0.001	0.001	0.000	0.000	0.000
189	A	54	HOH	0	0.016	0.020	28.703	-0.003	-0.003	0.000	0.000	0.000
190	A	55	HOH	0	0.029	0.003	30.226	0.003	0.003	0.000	0.000	0.000
191	A	56	HOH	0	-0.047	-0.046	22.700	0.003	0.003	0.000	0.000	0.000
192	A	57	HOH	0	-0.040	-0.023	28.643	0.003	0.003	0.000	0.000	0.000
193	A	59	HOH	0	-0.038	-0.036	6.953	0.129	0.129	0.000	0.000	0.000
194	A	60	HOH	0	0.026	0.021	32.915	-0.002	-0.002	0.000	0.000	0.000
195	A	61	HOH	0	-0.047	-0.028	23.926	-0.001	-0.001	0.000	0.000	0.000
196	A	62	HOH	0	-0.050	-0.037	20.796	0.005	0.005	0.000	0.000	0.000
197	A	63	HOH	0	0.013	-0.011	17.564	-0.004	-0.004	0.000	0.000	0.000
198	A	64	HOH	0	-0.071	-0.181	18.422	0.009	0.009	0.000	0.000	0.000
199	A	65	HOH	0	-0.032	-0.023	20.507	0.006	0.006	0.000	0.000	0.000
200	A	66	HOH	0	-0.003	0.001	11.629	0.003	0.003	0.000	0.000	0.000
201	A	68	HOH	0	-0.027	-0.039	18.638	0.000	0.000	0.000	0.000	0.000
202	A	70	HOH	0	-0.003	-0.003	32.815	0.000	0.000	0.000	0.000	0.000
203	A	71	HOH	0	0.015	0.013	30.519	0.000	0.000	0.000	0.000	0.000
204	A	72	HOH	0	-0.049	-0.058	11.407	0.020	0.020	0.000	0.000	0.000
205	A	73	HOH	0	-0.033	-0.021	16.073	0.013	0.013	0.000	0.000	0.000
206	A	74	HOH	0	-0.015	-0.013	24.904	0.001	0.001	0.000	0.000	0.000
207	A	75	HOH	0	-0.062	-0.046	20.833	0.005	0.005	0.000	0.000	0.000
208	A	76	HOH	0	-0.011	-0.010	26.180	0.005	0.005	0.000	0.000	0.000
209	A	77	HOH	0	0.024	0.008	21.327	-0.003	-0.003	0.000	0.000	0.000
210	A	78	HOH	0	0.028	0.008	27.584	-0.003	-0.003	0.000	0.000	0.000
211	A	79	HOH	0	-0.063	-0.059	23.251	0.003	0.003	0.000	0.000	0.000
212	A	80	HOH	0	0.003	0.026	28.101	0.002	0.002	0.000	0.000	0.000
213	A	81	HOH	0	-0.054	-0.064	14.153	0.004	0.004	0.000	0.000	0.000
214	A	82	HOH	0	-0.010	-0.008	31.545	-0.003	-0.003	0.000	0.000	0.000
215	A	85	HOH	0	0.022	0.015	17.886	0.001	0.001	0.000	0.000	0.000
216	A	87	HOH	0	-0.048	-0.031	18.761	0.010	0.010	0.000	0.000	0.000
217	A	88	HOH	0	0.065	0.049	30.071	-0.003	-0.003	0.000	0.000	0.000
218	A	89	HOH	0	-0.043	-0.032	26.096	0.003	0.003	0.000	0.000	0.000
219	A	90	HOH	0	0.025	0.004	26.386	-0.002	-0.002	0.000	0.000	0.000
220	A	93	HOH	0	-0.037	-0.082	9.041	-0.064	-0.064	0.000	0.000	0.000
221	A	97	HOH	0	-0.026	-0.027	11.519	0.016	0.016	0.000	0.000	0.000
222	A	98	HOH	0	-0.088	-0.089	22.210	0.006	0.006	0.000	0.000	0.000
223	A	99	HOH	0	-0.003	0.002	28.708	0.001	0.001	0.000	0.000	0.000
224	A	100	HOH	0	-0.031	-0.023	27.523	0.004	0.004	0.000	0.000	0.000
225	A	101	HOH	0	-0.026	-0.016	17.382	-0.019	-0.019	0.000	0.000	0.000
226	A	102	HOH	0	-0.071	-0.076	33.030	0.000	0.000	0.000	0.000	0.000
227	A	104	HOH	0	-0.055	-0.026	12.920	0.030	0.030	0.000	0.000	0.000
228	A	107	HOH	0	-0.015	-0.013	26.266	0.001	0.001	0.000	0.000	0.000
229	A	108	HOH	0	-0.047	-0.038	17.918	0.008	0.008	0.000	0.000	0.000
230	A	109	HOH	0	-0.035	-0.025	32.781	0.002	0.002	0.000	0.000	0.000
231	A	111	HOH	0	0.009	-0.014	6.792	-0.326	-0.326	0.000	0.000	0.000
232	A	112	HOH	0	0.023	0.016	10.576	0.008	0.008	0.000	0.000	0.000
233	A	113	HOH	0	-0.040	-0.032	32.120	0.001	0.001	0.000	0.000	0.000
234	A	114	HOH	0	-0.003	0.005	27.710	-0.001	-0.001	0.000	0.000	0.000
235	A	115	HOH	0	-0.044	-0.021	13.141	-0.014	-0.014	0.000	0.000	0.000
236	A	117	HOH	0	-0.004	-0.006	16.569	0.012	0.012	0.000	0.000	0.000
237	A	118	HOH	0	-0.036	-0.026	20.555	0.005	0.005	0.000	0.000	0.000
238	A	119	HOH	0	-0.036	-0.036	29.382	0.000	0.000	0.000	0.000	0.000
239	A	120	HOH	0	-0.013	-0.001	7.378	0.094	0.094	0.000	0.000	0.000
240	A	121	HOH	0	-0.021	-0.013	27.620	0.001	0.001	0.000	0.000	0.000
241	A	123	HOH	0	-0.014	-0.025	21.149	-0.004	-0.004	0.000	0.000	0.000
242	A	126	HOH	0	-0.045	-0.027	28.441	0.004	0.004	0.000	0.000	0.000
243	A	130	HOH	0	-0.041	-0.040	32.487	0.002	0.002	0.000	0.000	0.000
244	A	132	HOH	0	0.035	0.011	28.000	0.003	0.003	0.000	0.000	0.000
245	A	133	HOH	0	-0.020	-0.011	14.425	-0.008	-0.008	0.000	0.000	0.000
246	A	135	HOH	0	-0.065	-0.042	33.736	0.001	0.001	0.000	0.000	0.000
247	A	136	HOH	0	-0.076	-0.057	25.042	0.001	0.001	0.000	0.000	0.000
248	A	137	HOH	0	-0.040	-0.027	18.924	0.009	0.009	0.000	0.000	0.000
249	A	138	HOH	0	-0.071	-0.062	26.289	0.000	0.000	0.000	0.000	0.000
250	A	140	HOH	0	-0.038	-0.013	10.886	0.050	0.050	0.000	0.000	0.000
251	A	144	HOH	0	0.002	-0.001	23.238	-0.006	-0.006	0.000	0.000	0.000
252	A	150	HOH	0	-0.007	-0.013	19.121	-0.006	-0.006	0.000	0.000	0.000
253	A	155	HOH	0	0.005	0.004	28.139	0.002	0.002	0.000	0.000	0.000
254	A	157	HOH	0	-0.038	-0.038	25.658	0.000	0.000	0.000	0.000	0.000
255	A	158	HOH	0	-0.051	-0.023	23.560	0.004	0.004	0.000	0.000	0.000
256	A	159	HOH	0	-0.025	-0.027	19.531	0.006	0.006	0.000	0.000	0.000
257	A	162	HOH	0	-0.016	-0.012	15.266	-0.002	-0.002	0.000	0.000	0.000
258	A	163	HOH	0	-0.027	-0.025	26.408	0.001	0.001	0.000	0.000	0.000
259	A	165	HOH	0	-0.036	-0.040	22.445	0.007	0.007	0.000	0.000	0.000
260	A	166	HOH	0	0.008	-0.022	13.978	0.018	0.018	0.000	0.000	0.000
261	A	167	HOH	0	-0.015	-0.011	12.527	-0.021	-0.021	0.000	0.000	0.000
262	A	173	HOH	0	-0.034	-0.029	34.953	0.001	0.001	0.000	0.000	0.000
263	A	175	HOH	0	-0.028	-0.050	6.555	-0.249	-0.249	0.000	0.000	0.000
264	A	176	HOH	0	-0.024	-0.028	29.216	0.003	0.003	0.000	0.000	0.000
265	A	180	HOH	0	-0.061	-0.046	28.809	0.000	0.000	0.000	0.000	0.000
266	A	186	HOH	0	-0.023	-0.016	10.838	-0.038	-0.038	0.000	0.000	0.000
267	A	189	HOH	0	-0.024	-0.005	37.100	0.000	0.000	0.000	0.000	0.000
268	A	190	HOH	0	-0.024	-0.041	32.778	0.001	0.001	0.000	0.000	0.000
269	A	191	HOH	0	0.004	0.002	24.391	0.002	0.002	0.000	0.000	0.000
270	A	192	HOH	0	-0.019	-0.026	15.653	0.000	0.000	0.000	0.000	0.000
271	A	194	HOH	0	-0.007	-0.002	28.955	-0.001	-0.001	0.000	0.000	0.000
272	A	195	HOH	0	0.006	0.005	23.037	0.001	0.001	0.000	0.000	0.000
273	A	196	HOH	0	0.000	-0.008	25.158	0.002	0.002	0.000	0.000	0.000
274	A	199	HOH	0	0.012	0.004	13.681	0.017	0.017	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:674:ACE)