FMO DATABASE

FMODB ID: P8G8Y

Calculation Name: 1W4S-A-Xray41

Preferred Name:

Target Type:

Ligand Name: chloride ion

ligand 3-letter code: CL

PDB ID: 1W4S

Chain ID: A

ChEMBL ID:

UniProt ID: Q90941

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	226
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CL-=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1724005.23178
FMO2-HF: Nuclear repulsion	1656554.807625
FMO2-HF: Total energy	-67450.424155
FMO2-MP2: Total energy	-67642.216352

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:954:ACE)

Summations of interaction energy for fragment #1(A:954: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.
-1.361	0.275	0.02	-0.783	-0.872	-0.002

Interaction energy analysis for fragmet #1(A:954:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.015

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	956	TYR	0	0.020	0.008	3.840	-0.003	1.419	-0.014	-0.700	-0.708	-0.002
4	A	957	HIS	0	0.004	0.004	5.185	0.707	0.707	0.000	0.000	0.000	0.000
5	A	958	VAL	0	0.024	0.001	8.106	-0.020	-0.020	0.000	0.000	0.000	0.000
6	A	959	GLY	0	-0.015	0.002	11.543	-0.035	-0.035	0.000	0.000	0.000	0.000
7	A	960	ASP	-1	-0.740	-0.865	9.307	-0.625	-0.625	0.000	0.000	0.000	0.000
8	A	961	TYR	0	-0.043	-0.016	12.790	0.069	0.069	0.000	0.000	0.000	0.000
9	A	962	VAL	0	-0.021	-0.016	10.840	-0.068	-0.068	0.000	0.000	0.000	0.000
10	A	963	TYR	0	-0.002	-0.023	14.281	0.067	0.067	0.000	0.000	0.000	0.000
11	A	964	VAL	0	-0.024	-0.006	14.574	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	965	GLU	-1	-0.896	-0.958	16.408	-0.075	-0.075	0.000	0.000	0.000	0.000
13	A	966	PRO	0	-0.049	-0.014	18.764	0.017	0.017	0.000	0.000	0.000	0.000
14	A	967	ALA	0	-0.012	-0.013	22.087	0.002	0.002	0.000	0.000	0.000	0.000
15	A	968	GLU	-1	-0.878	-0.887	23.841	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	969	ALA	0	0.043	0.007	24.169	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	970	ASN	0	-0.021	-0.018	24.515	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	971	LEU	0	0.012	0.035	25.993	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	972	GLN	0	0.008	-0.010	24.670	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	973	PRO	0	0.060	0.029	19.369	0.008	0.008	0.000	0.000	0.000	0.000
21	A	974	HIS	0	-0.053	-0.011	19.741	0.007	0.007	0.000	0.000	0.000	0.000
22	A	975	ILE	0	0.023	0.018	18.825	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	976	VAL	0	-0.017	-0.010	15.963	0.022	0.022	0.000	0.000	0.000	0.000
24	A	977	CYS	0	-0.057	-0.003	15.939	-0.026	-0.026	0.000	0.000	0.000	0.000
25	A	978	ILE	0	0.011	0.003	9.698	0.042	0.042	0.000	0.000	0.000	0.000
26	A	979	GLU	-1	-0.909	-0.967	13.720	0.001	0.001	0.000	0.000	0.000	0.000
27	A	980	ARG	1	0.919	0.959	13.325	-0.113	-0.113	0.000	0.000	0.000	0.000
28	A	981	LEU	0	0.030	0.012	7.114	-0.050	-0.050	0.000	0.000	0.000	0.000
29	A	982	TRP	0	-0.084	-0.033	10.228	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	983	GLU	-1	-0.834	-0.913	8.952	1.004	1.004	0.000	0.000	0.000	0.000
31	A	984	ASP	-1	-0.773	-0.867	11.100	0.248	0.248	0.000	0.000	0.000	0.000
32	A	985	SER	0	0.063	0.048	13.941	0.035	0.035	0.000	0.000	0.000	0.000
33	A	986	ALA	0	-0.079	-0.023	15.821	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	987	GLY	0	0.028	0.024	11.881	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	988	GLU	-1	-0.900	-0.898	10.402	0.273	0.273	0.000	0.000	0.000	0.000
36	A	989	LYS	1	0.977	0.973	3.023	-3.430	-3.216	0.034	-0.083	-0.164	0.000
37	A	990	TRP	0	-0.017	-0.007	9.184	-0.181	-0.181	0.000	0.000	0.000	0.000
38	A	991	LEU	0	0.005	0.011	10.441	0.071	0.071	0.000	0.000	0.000	0.000
39	A	992	TYR	0	0.008	-0.012	12.078	-0.022	-0.022	0.000	0.000	0.000	0.000
40	A	993	GLY	0	0.025	-0.004	15.191	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	994	CYS	0	-0.026	0.019	17.273	0.003	0.003	0.000	0.000	0.000	0.000
42	A	995	TRP	0	0.052	0.020	18.105	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	996	PHE	0	0.005	-0.016	20.642	0.007	0.007	0.000	0.000	0.000	0.000
44	A	997	TYR	0	-0.007	0.003	23.506	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	998	ARG	1	0.888	0.936	22.541	0.101	0.101	0.000	0.000	0.000	0.000
46	A	999	PRO	0	0.037	0.008	28.051	0.007	0.007	0.000	0.000	0.000	0.000
47	A	1000	ASN	0	0.002	0.012	30.213	0.004	0.004	0.000	0.000	0.000	0.000
48	A	1001	GLU	-1	-0.713	-0.815	26.260	-0.054	-0.054	0.000	0.000	0.000	0.000
49	A	1002	THR	0	-0.121	-0.054	30.538	0.005	0.005	0.000	0.000	0.000	0.000
50	A	1003	PHE	0	0.020	0.010	33.027	0.000	0.000	0.000	0.000	0.000	0.000
51	A	1004	HIS	1	0.915	0.957	35.706	0.033	0.033	0.000	0.000	0.000	0.000
52	A	1005	LEU	0	0.045	0.006	38.659	0.001	0.001	0.000	0.000	0.000	0.000
53	A	1006	ALA	0	0.040	0.034	41.106	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	1007	THR	0	0.017	-0.015	42.683	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	1008	ARG	1	0.764	0.887	35.689	0.032	0.032	0.000	0.000	0.000	0.000
56	A	1009	LYS	1	0.963	0.972	39.322	0.034	0.034	0.000	0.000	0.000	0.000
57	A	1010	PHE	0	-0.010	-0.013	33.775	0.001	0.001	0.000	0.000	0.000	0.000
58	A	1011	LEU	0	0.003	0.013	32.371	0.001	0.001	0.000	0.000	0.000	0.000
59	A	1012	GLU	-1	-0.898	-0.939	31.293	-0.082	-0.082	0.000	0.000	0.000	0.000
60	A	1013	LYS	1	0.822	0.923	25.248	0.121	0.121	0.000	0.000	0.000	0.000
61	A	1014	GLU	-1	-0.776	-0.862	27.560	-0.055	-0.055	0.000	0.000	0.000	0.000
62	A	1015	VAL	0	0.004	0.010	24.140	0.000	0.000	0.000	0.000	0.000	0.000
63	A	1016	PHE	0	-0.040	-0.026	27.442	0.004	0.004	0.000	0.000	0.000	0.000
64	A	1017	LYS	1	0.906	0.960	23.435	0.021	0.021	0.000	0.000	0.000	0.000
65	A	1018	SER	0	0.007	-0.005	24.672	0.009	0.009	0.000	0.000	0.000	0.000
66	A	1019	ASP	-1	-0.796	-0.882	25.790	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	1020	TYR	0	0.047	0.042	22.539	0.009	0.009	0.000	0.000	0.000	0.000
68	A	1021	TYR	0	-0.002	-0.001	20.494	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	1022	ASN	0	-0.011	0.004	19.849	0.017	0.017	0.000	0.000	0.000	0.000
70	A	1023	LYS	1	0.938	0.950	16.236	-0.137	-0.137	0.000	0.000	0.000	0.000
71	A	1024	VAL	0	-0.006	-0.004	13.918	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	1025	PRO	0	0.028	0.019	12.522	0.021	0.021	0.000	0.000	0.000	0.000
73	A	1026	VAL	0	-0.012	-0.021	6.329	-0.056	-0.056	0.000	0.000	0.000	0.000
74	A	1027	SER	0	-0.058	-0.050	9.766	-0.119	-0.119	0.000	0.000	0.000	0.000
75	A	1028	LYS	1	0.989	1.010	11.332	-0.052	-0.052	0.000	0.000	0.000	0.000
76	A	1029	ILE	0	-0.069	-0.029	9.044	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	1030	LEU	0	0.027	0.009	12.583	-0.026	-0.026	0.000	0.000	0.000	0.000
78	A	1031	GLY	0	0.007	0.009	12.844	-0.028	-0.028	0.000	0.000	0.000	0.000
79	A	1032	LYS	1	0.881	0.954	8.068	1.153	1.153	0.000	0.000	0.000	0.000
80	A	1033	CYS	0	-0.041	0.002	13.868	0.035	0.035	0.000	0.000	0.000	0.000
81	A	1034	VAL	0	0.037	0.028	16.429	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	1035	VAL	0	-0.010	0.011	18.913	0.018	0.018	0.000	0.000	0.000	0.000
83	A	1036	MET	0	-0.002	0.036	21.445	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	1037	PHE	0	-0.024	-0.008	23.945	0.012	0.012	0.000	0.000	0.000	0.000
85	A	1038	VAL	0	0.050	0.007	26.705	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	1039	LYS	1	0.849	0.907	29.974	0.041	0.041	0.000	0.000	0.000	0.000
87	A	1040	GLU	-1	-0.874	-0.945	26.362	-0.066	-0.066	0.000	0.000	0.000	0.000
88	A	1041	TYR	0	-0.022	-0.008	26.365	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	1042	PHE	0	0.027	-0.001	28.256	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	1043	LYS	1	0.940	0.970	30.646	0.059	0.059	0.000	0.000	0.000	0.000
91	A	1044	LEU	0	0.020	0.024	25.772	0.001	0.001	0.000	0.000	0.000	0.000
92	A	1045	CYS	0	-0.033	-0.011	24.852	0.001	0.001	0.000	0.000	0.000	0.000
93	A	1046	PRO	0	0.011	0.002	19.292	0.002	0.002	0.000	0.000	0.000	0.000
94	A	1047	GLU	-1	-0.749	-0.864	19.145	-0.217	-0.217	0.000	0.000	0.000	0.000
95	A	1048	ASN	0	-0.024	-0.011	15.942	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	1049	PHE	0	-0.016	0.002	14.425	-0.048	-0.048	0.000	0.000	0.000	0.000
97	A	1050	ARG	1	0.969	0.977	19.488	0.213	0.213	0.000	0.000	0.000	0.000
98	A	1051	ASP	-1	-0.755	-0.843	22.326	-0.142	-0.142	0.000	0.000	0.000	0.000
99	A	1052	GLU	-1	-0.959	-0.980	22.928	-0.157	-0.157	0.000	0.000	0.000	0.000
100	A	1053	ASP	-1	-0.791	-0.837	19.281	-0.222	-0.222	0.000	0.000	0.000	0.000
101	A	1054	VAL	0	-0.006	0.003	20.492	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	1055	TYR	0	-0.027	-0.031	21.315	0.026	0.026	0.000	0.000	0.000	0.000
103	A	1056	VAL	0	0.013	0.023	24.756	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	1057	CYS	0	-0.061	-0.018	25.984	0.009	0.009	0.000	0.000	0.000	0.000
105	A	1058	GLU	-1	-0.864	-0.952	27.824	-0.042	-0.042	0.000	0.000	0.000	0.000
106	A	1059	SER	0	-0.008	-0.032	30.836	0.007	0.007	0.000	0.000	0.000	0.000
107	A	1060	ARG	1	0.921	0.954	27.748	0.012	0.012	0.000	0.000	0.000	0.000
108	A	1061	TYR	0	-0.003	-0.027	29.772	0.000	0.000	0.000	0.000	0.000	0.000
109	A	1062	SER	0	-0.065	-0.034	30.038	0.001	0.001	0.000	0.000	0.000	0.000
110	A	1063	ALA	0	0.057	0.021	29.967	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	1064	LYS	1	0.878	0.946	30.227	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	1065	THR	0	0.031	0.011	33.951	0.000	0.000	0.000	0.000	0.000	0.000
113	A	1066	LYS	1	0.938	0.991	35.302	0.008	0.008	0.000	0.000	0.000	0.000
114	A	1067	SER	0	-0.020	-0.004	35.595	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	1068	PHE	0	0.053	0.019	33.089	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	1069	LYS	1	0.896	0.950	34.154	0.013	0.013	0.000	0.000	0.000	0.000
117	A	1070	LYS	1	0.908	0.971	33.577	0.033	0.033	0.000	0.000	0.000	0.000
118	A	1071	ILE	0	-0.025	-0.001	27.823	0.005	0.005	0.000	0.000	0.000	0.000
119	A	1072	LYS	1	0.942	0.965	31.976	0.016	0.016	0.000	0.000	0.000	0.000
120	A	1073	LEU	0	0.006	0.006	28.733	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	1074	TRP	0	0.018	-0.001	21.925	0.012	0.012	0.000	0.000	0.000	0.000
122	A	1075	THR	0	-0.024	-0.020	24.269	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	1076	MET	0	-0.021	0.016	19.539	0.015	0.015	0.000	0.000	0.000	0.000
124	A	1077	PRO	0	0.071	0.028	15.765	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	1078	VAL	0	0.007	0.020	17.274	-0.020	-0.020	0.000	0.000	0.000	0.000
126	A	1079	SER	0	0.014	0.017	13.091	0.008	0.008	0.000	0.000	0.000	0.000
127	A	1080	SER	0	-0.022	-0.020	11.703	0.029	0.029	0.000	0.000	0.000	0.000
128	A	1081	VAL	0	-0.023	0.004	13.755	-0.022	-0.022	0.000	0.000	0.000	0.000
129	A	1082	ARG	1	0.905	0.952	16.033	0.277	0.277	0.000	0.000	0.000	0.000
130	A	1083	PHE	0	-0.009	0.005	19.034	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	1084	VAL	0	0.033	0.011	22.459	0.012	0.012	0.000	0.000	0.000	0.000
132	A	1085	PRO	0	0.014	-0.013	25.462	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	1086	ARG	1	0.800	0.901	26.933	0.107	0.107	0.000	0.000	0.000	0.000
134	A	1087	ASP	-1	-0.867	-0.926	30.216	-0.092	-0.092	0.000	0.000	0.000	0.000
135	A	1088	VAL	0	-0.054	-0.033	32.298	0.007	0.007	0.000	0.000	0.000	0.000
136	A	1089	PRO	0	-0.004	-0.004	32.961	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	1090	LEU	0	0.025	0.028	29.434	0.002	0.002	0.000	0.000	0.000	0.000
138	A	1091	PRO	0	0.003	-0.008	33.811	0.004	0.004	0.000	0.000	0.000	0.000
139	A	1092	VAL	0	-0.029	-0.006	35.500	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	1093	VAL	0	0.039	0.022	36.333	0.004	0.004	0.000	0.000	0.000	0.000
141	A	1094	ARG	1	0.897	0.935	35.765	0.044	0.044	0.000	0.000	0.000	0.000
142	A	1095	VAL	0	0.016	0.007	36.903	0.003	0.003	0.000	0.000	0.000	0.000
143	A	1096	ALA	0	-0.017	-0.006	38.162	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	1097	SER	0	-0.027	-0.026	37.360	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	1098	VAL	0	-0.010	0.002	39.368	0.002	0.002	0.000	0.000	0.000	0.000
146	A	1099	PHE	0	-0.029	-0.017	40.513	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	1100	ALA	0	-0.009	-0.007	43.643	0.000	0.000	0.000	0.000	0.000	0.000
148	A	1101	NME	0	0.036	0.031	45.577	0.001	0.001	0.000	0.000	0.000	0.000
149	A	2101	CL-	-1	-0.848	-0.892	39.712	-0.025	-0.025	0.000	0.000	0.000	0.000
150	A	2014	HOH	0	-0.018	-0.016	15.287	0.005	0.005	0.000	0.000	0.000	0.000
151	A	2015	HOH	0	0.011	0.011	11.981	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	2016	HOH	0	-0.010	-0.017	10.149	0.012	0.012	0.000	0.000	0.000	0.000
153	A	2017	HOH	0	0.024	-0.002	19.129	0.003	0.003	0.000	0.000	0.000	0.000
154	A	2018	HOH	0	-0.033	-0.021	19.983	0.006	0.006	0.000	0.000	0.000	0.000
155	A	2021	HOH	0	-0.037	-0.055	30.614	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	2022	HOH	0	-0.056	-0.047	28.786	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	2023	HOH	0	0.059	0.045	22.015	0.002	0.002	0.000	0.000	0.000	0.000
158	A	2024	HOH	0	-0.048	-0.038	22.814	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	2026	HOH	0	0.025	0.016	28.528	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	2027	HOH	0	-0.014	0.001	24.249	0.000	0.000	0.000	0.000	0.000	0.000
161	A	2028	HOH	0	-0.016	-0.014	14.263	0.018	0.018	0.000	0.000	0.000	0.000
162	A	2030	HOH	0	-0.062	-0.038	12.824	-0.027	-0.027	0.000	0.000	0.000	0.000
163	A	2031	HOH	0	-0.030	-0.052	19.743	0.000	0.000	0.000	0.000	0.000	0.000
164	A	2032	HOH	0	-0.088	-0.086	16.109	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	2033	HOH	0	-0.003	-0.005	10.534	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	2034	HOH	0	0.016	0.014	9.426	0.060	0.060	0.000	0.000	0.000	0.000
167	A	2035	HOH	0	-0.027	-0.020	23.304	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	2036	HOH	0	0.008	0.007	25.101	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	2038	HOH	0	-0.018	-0.004	27.399	0.000	0.000	0.000	0.000	0.000	0.000
170	A	2039	HOH	0	-0.031	-0.015	33.463	0.001	0.001	0.000	0.000	0.000	0.000
171	A	2040	HOH	0	0.022	0.011	30.345	0.001	0.001	0.000	0.000	0.000	0.000
172	A	2042	HOH	0	-0.022	-0.031	28.042	0.000	0.000	0.000	0.000	0.000	0.000
173	A	2043	HOH	0	-0.017	-0.034	24.068	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	2044	HOH	0	-0.027	-0.018	35.508	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	2045	HOH	0	-0.074	-0.058	37.960	0.000	0.000	0.000	0.000	0.000	0.000
176	A	2046	HOH	0	-0.018	-0.017	41.102	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	2047	HOH	0	0.035	0.032	47.131	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	2048	HOH	0	-0.020	-0.014	43.229	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	2049	HOH	0	-0.010	-0.009	39.854	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	2050	HOH	0	-0.018	-0.009	34.748	0.002	0.002	0.000	0.000	0.000	0.000
181	A	2051	HOH	0	0.029	0.018	40.703	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	2052	HOH	0	-0.010	-0.041	31.125	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	2053	HOH	0	0.042	0.023	27.991	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	2054	HOH	0	0.064	0.042	27.469	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	2055	HOH	0	-0.011	-0.013	28.827	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	2056	HOH	0	-0.004	-0.013	29.974	0.001	0.001	0.000	0.000	0.000	0.000
187	A	2057	HOH	0	-0.021	-0.017	25.215	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	2058	HOH	0	-0.042	-0.024	26.163	0.000	0.000	0.000	0.000	0.000	0.000
189	A	2059	HOH	0	-0.047	-0.042	31.384	0.002	0.002	0.000	0.000	0.000	0.000
190	A	2061	HOH	0	0.029	0.016	19.749	0.000	0.000	0.000	0.000	0.000	0.000
191	A	2062	HOH	0	-0.006	0.002	13.312	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	2063	HOH	0	0.030	0.017	12.682	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	2064	HOH	0	-0.036	-0.033	16.513	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	2065	HOH	0	0.010	-0.004	13.920	0.021	0.021	0.000	0.000	0.000	0.000
195	A	2066	HOH	0	-0.049	-0.043	20.416	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	2068	HOH	0	-0.022	-0.018	31.676	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	2069	HOH	0	0.057	0.044	32.163	0.000	0.000	0.000	0.000	0.000	0.000
198	A	2070	HOH	0	0.002	-0.015	26.360	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	2071	HOH	0	0.014	0.000	16.868	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	2072	HOH	0	-0.050	-0.047	20.295	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	2073	HOH	0	-0.046	-0.027	22.765	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	2074	HOH	0	-0.035	-0.016	14.735	-0.034	-0.034	0.000	0.000	0.000	0.000
203	A	2075	HOH	0	-0.101	-0.094	23.764	0.002	0.002	0.000	0.000	0.000	0.000
204	A	2076	HOH	0	0.034	0.018	26.006	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	2077	HOH	0	-0.023	-0.026	17.945	0.005	0.005	0.000	0.000	0.000	0.000
206	A	2078	HOH	0	-0.038	-0.020	20.829	0.000	0.000	0.000	0.000	0.000	0.000
207	A	2079	HOH	0	-0.045	-0.037	32.655	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	2080	HOH	0	-0.001	-0.002	35.579	0.000	0.000	0.000	0.000	0.000	0.000
209	A	2081	HOH	0	0.008	0.014	33.885	0.002	0.002	0.000	0.000	0.000	0.000
210	A	2082	HOH	0	-0.005	-0.009	28.349	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	2083	HOH	0	0.000	-0.005	33.126	0.000	0.000	0.000	0.000	0.000	0.000
212	A	2084	HOH	0	0.009	0.014	29.595	0.000	0.000	0.000	0.000	0.000	0.000
213	A	2085	HOH	0	0.041	0.039	32.655	0.000	0.000	0.000	0.000	0.000	0.000
214	A	2086	HOH	0	0.031	0.018	33.960	0.000	0.000	0.000	0.000	0.000	0.000
215	A	2087	HOH	0	0.029	0.020	41.195	0.000	0.000	0.000	0.000	0.000	0.000
216	A	2090	HOH	0	0.029	0.019	38.360	0.000	0.000	0.000	0.000	0.000	0.000
217	A	2094	HOH	0	-0.016	-0.013	20.206	0.001	0.001	0.000	0.000	0.000	0.000
218	A	2095	HOH	0	-0.048	-0.038	16.621	0.003	0.003	0.000	0.000	0.000	0.000
219	A	2097	HOH	0	-0.017	-0.013	15.257	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	2098	HOH	0	-0.055	-0.029	17.192	0.009	0.009	0.000	0.000	0.000	0.000
221	A	2099	HOH	0	-0.023	-0.016	17.643	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	2100	HOH	0	0.045	0.031	17.484	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	2106	HOH	0	-0.015	-0.011	25.716	0.002	0.002	0.000	0.000	0.000	0.000
224	A	2102	HOH	0	-0.006	-0.001	26.150	0.002	0.002	0.000	0.000	0.000	0.000
225	A	2103	HOH	0	0.000	0.009	30.498	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	2104	HOH	0	0.032	0.018	37.950	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:954:ACE)