FMO DATABASE

FMODB ID: PLNY9

Calculation Name: 1WN2-A-Xray20

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WN2

Chain ID: A

ChEMBL ID:

UniProt ID: O74017

Base Structure: X-ray

Registration Date: 2018-06-07

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	208
LigandCharge	NA+=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1173499.286832
FMO2-HF: Nuclear repulsion	1122092.142713
FMO2-HF: Total energy	-51407.144119
FMO2-MP2: Total energy	-51557.886398

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:3:ACE)

Summations of interaction energy for fragment #1(A:3: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.
0.352	1.825	0.076	-0.671	-0.879	0

Interaction energy analysis for fragmet #1(A:3:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.009

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	5	PHE	0	-0.014	0.006	3.189	0.291	1.764	0.076	-0.671	-0.879
4	A	6	LYS	1	0.975	1.008	5.586	0.493	0.493	0.000	0.000	0.000
5	A	7	TYR	0	0.023	0.005	6.234	0.213	0.213	0.000	0.000	0.000
6	A	8	LYS	1	0.786	0.867	11.031	0.095	0.095	0.000	0.000	0.000
7	A	9	GLN	0	-0.012	-0.011	14.793	0.022	0.022	0.000	0.000	0.000
8	A	10	VAL	0	-0.005	0.005	18.035	-0.016	-0.016	0.000	0.000	0.000
9	A	11	ILE	0	-0.052	-0.023	21.011	0.013	0.013	0.000	0.000	0.000
10	A	12	VAL	0	0.022	0.012	24.480	-0.007	-0.007	0.000	0.000	0.000
11	A	13	ALA	0	0.006	-0.010	27.218	0.006	0.006	0.000	0.000	0.000
12	A	14	ARG	1	0.806	0.892	30.602	0.003	0.003	0.000	0.000	0.000
13	A	15	ALA	0	-0.013	0.004	33.987	-0.001	-0.001	0.000	0.000	0.000
14	A	16	ASP	-1	-0.712	-0.828	36.089	-0.010	-0.010	0.000	0.000	0.000
15	A	17	LEU	0	-0.016	-0.007	36.714	0.001	0.001	0.000	0.000	0.000
16	A	18	LYS	1	0.950	0.992	40.054	0.015	0.015	0.000	0.000	0.000
17	A	19	LEU	0	0.000	0.023	36.476	0.000	0.000	0.000	0.000	0.000
18	A	20	SER	0	0.030	0.002	39.581	-0.002	-0.002	0.000	0.000	0.000
19	A	21	LYS	1	1.048	1.012	36.550	0.032	0.032	0.000	0.000	0.000
20	A	22	GLY	0	-0.007	-0.003	35.756	-0.001	-0.001	0.000	0.000	0.000
21	A	23	LYS	1	0.842	0.912	36.009	0.011	0.011	0.000	0.000	0.000
22	A	24	LEU	0	0.045	0.028	32.831	0.002	0.002	0.000	0.000	0.000
23	A	25	ALA	0	0.005	-0.004	31.542	0.000	0.000	0.000	0.000	0.000
24	A	26	ALA	0	0.002	0.003	30.967	0.000	0.000	0.000	0.000	0.000
25	A	27	GLN	0	0.011	0.006	31.631	0.004	0.004	0.000	0.000	0.000
26	A	28	VAL	0	0.039	0.014	26.713	0.003	0.003	0.000	0.000	0.000
27	A	29	ALA	0	-0.010	-0.002	27.028	0.000	0.000	0.000	0.000	0.000
28	A	30	HIS	0	-0.004	0.003	27.303	0.003	0.003	0.000	0.000	0.000
29	A	31	GLY	0	0.028	0.015	26.690	0.006	0.006	0.000	0.000	0.000
30	A	32	ALA	0	-0.004	-0.009	23.021	0.005	0.005	0.000	0.000	0.000
31	A	33	VAL	0	0.020	0.006	22.649	0.005	0.005	0.000	0.000	0.000
32	A	34	THR	0	0.004	-0.012	23.958	0.008	0.008	0.000	0.000	0.000
33	A	35	ALA	0	0.023	0.008	21.153	0.009	0.009	0.000	0.000	0.000
34	A	36	ALA	0	0.004	0.008	19.266	0.011	0.011	0.000	0.000	0.000
35	A	37	PHE	0	-0.011	-0.015	19.537	0.015	0.015	0.000	0.000	0.000
36	A	38	GLU	-1	-0.819	-0.878	21.408	0.080	0.080	0.000	0.000	0.000
37	A	39	ALA	0	0.008	0.001	15.942	0.018	0.018	0.000	0.000	0.000
38	A	40	TYR	0	-0.033	0.010	16.876	0.027	0.027	0.000	0.000	0.000
39	A	41	LYS	1	0.910	0.940	18.405	-0.057	-0.057	0.000	0.000	0.000
40	A	42	LYS	1	0.930	0.973	19.009	-0.083	-0.083	0.000	0.000	0.000
41	A	43	LYS	1	0.793	0.876	13.508	-0.259	-0.259	0.000	0.000	0.000
42	A	44	ARG	1	0.982	0.999	13.893	-0.137	-0.137	0.000	0.000	0.000
43	A	45	GLU	-1	-0.914	-0.951	9.187	0.673	0.673	0.000	0.000	0.000
44	A	46	TRP	0	0.018	0.002	9.234	-0.082	-0.082	0.000	0.000	0.000
45	A	47	PHE	0	-0.015	-0.003	11.029	-0.066	-0.066	0.000	0.000	0.000
46	A	48	GLU	-1	-0.874	-0.950	11.697	0.027	0.027	0.000	0.000	0.000
47	A	49	ALA	0	0.003	0.017	8.014	-0.039	-0.039	0.000	0.000	0.000
48	A	50	TRP	0	-0.015	-0.011	9.846	-0.070	-0.070	0.000	0.000	0.000
49	A	51	PHE	0	-0.062	-0.028	12.397	-0.035	-0.035	0.000	0.000	0.000
50	A	52	ARG	1	0.962	0.985	9.242	0.037	0.037	0.000	0.000	0.000
51	A	53	GLU	-1	-0.916	-0.958	8.144	-0.645	-0.645	0.000	0.000	0.000
52	A	54	GLY	0	0.018	-0.003	12.804	-0.026	-0.026	0.000	0.000	0.000
53	A	55	GLN	0	-0.016	-0.006	15.189	0.034	0.034	0.000	0.000	0.000
54	A	56	LYS	1	0.942	0.979	15.474	0.247	0.247	0.000	0.000	0.000
55	A	57	LYS	1	0.851	0.925	17.183	0.085	0.085	0.000	0.000	0.000
56	A	58	VAL	0	0.008	0.016	19.644	-0.011	-0.011	0.000	0.000	0.000
57	A	59	VAL	0	0.015	0.014	22.197	0.010	0.010	0.000	0.000	0.000
58	A	60	VAL	0	0.037	0.024	24.468	-0.004	-0.004	0.000	0.000	0.000
59	A	61	LYS	1	0.875	0.933	27.146	0.041	0.041	0.000	0.000	0.000
60	A	62	VAL	0	-0.001	0.012	29.957	0.000	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.833	-0.909	32.526	-0.023	-0.023	0.000	0.000	0.000
62	A	64	SER	0	0.031	0.037	35.310	0.002	0.002	0.000	0.000	0.000
63	A	65	GLU	-1	-0.853	-0.943	34.947	0.004	0.004	0.000	0.000	0.000
64	A	66	GLU	-1	-0.753	-0.886	34.657	0.003	0.003	0.000	0.000	0.000
65	A	67	GLU	-1	-0.814	-0.911	30.986	-0.011	-0.011	0.000	0.000	0.000
66	A	68	LEU	0	-0.007	0.005	29.545	0.001	0.001	0.000	0.000	0.000
67	A	69	PHE	0	0.028	0.008	29.707	0.004	0.004	0.000	0.000	0.000
68	A	70	LYS	1	0.920	0.964	30.408	-0.006	-0.006	0.000	0.000	0.000
69	A	71	LEU	0	0.038	0.019	25.816	0.004	0.004	0.000	0.000	0.000
70	A	72	LYS	1	0.817	0.900	25.594	-0.036	-0.036	0.000	0.000	0.000
71	A	73	ALA	0	0.031	0.025	25.870	0.007	0.007	0.000	0.000	0.000
72	A	74	GLU	-1	-0.785	-0.830	23.292	0.022	0.022	0.000	0.000	0.000
73	A	75	ALA	0	0.027	-0.002	21.611	0.009	0.009	0.000	0.000	0.000
74	A	76	GLU	-1	-0.880	-0.933	21.391	0.060	0.060	0.000	0.000	0.000
75	A	77	LYS	1	0.933	0.982	22.891	-0.042	-0.042	0.000	0.000	0.000
76	A	78	LEU	0	-0.076	-0.028	18.531	0.012	0.012	0.000	0.000	0.000
77	A	79	GLY	0	0.032	0.027	17.977	0.022	0.022	0.000	0.000	0.000
78	A	80	LEU	0	0.005	0.008	15.770	0.023	0.023	0.000	0.000	0.000
79	A	81	PRO	0	-0.014	0.012	16.376	-0.008	-0.008	0.000	0.000	0.000
80	A	82	ASN	0	-0.031	-0.016	19.422	-0.019	-0.019	0.000	0.000	0.000
81	A	83	ALA	0	0.033	0.009	22.508	0.005	0.005	0.000	0.000	0.000
82	A	84	LEU	0	0.013	0.024	25.826	-0.006	-0.006	0.000	0.000	0.000
83	A	85	ILE	0	-0.022	0.000	28.371	0.003	0.003	0.000	0.000	0.000
84	A	86	ARG	1	1.012	1.022	31.344	-0.018	-0.018	0.000	0.000	0.000
85	A	87	ASP	-1	-0.769	-0.870	34.684	0.000	0.000	0.000	0.000	0.000
86	A	88	ALA	0	0.033	0.014	36.940	-0.001	-0.001	0.000	0.000	0.000
87	A	89	GLY	0	0.043	0.048	39.404	0.000	0.000	0.000	0.000	0.000
88	A	90	LEU	0	0.064	-0.017	37.324	-0.002	-0.002	0.000	0.000	0.000
89	A	91	THR	0	0.099	0.043	40.828	0.000	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.659	-0.756	42.161	-0.008	-0.008	0.000	0.000	0.000
91	A	93	ILE	0	-0.017	0.006	38.901	-0.001	-0.001	0.000	0.000	0.000
92	A	94	PRO	0	0.087	0.042	43.190	0.001	0.001	0.000	0.000	0.000
93	A	95	PRO	0	0.038	0.038	42.241	0.000	0.000	0.000	0.000	0.000
94	A	96	GLY	0	-0.004	-0.004	39.351	0.001	0.001	0.000	0.000	0.000
95	A	97	THR	0	-0.024	-0.002	38.265	0.001	0.001	0.000	0.000	0.000
96	A	98	VAL	0	-0.021	-0.005	33.355	-0.001	-0.001	0.000	0.000	0.000
97	A	99	THR	0	-0.002	-0.032	33.509	-0.002	-0.002	0.000	0.000	0.000
98	A	100	VAL	0	0.018	0.001	28.701	-0.004	-0.004	0.000	0.000	0.000
99	A	101	LEU	0	-0.012	0.010	25.237	0.006	0.006	0.000	0.000	0.000
100	A	102	ALA	0	-0.042	0.002	22.866	-0.007	-0.007	0.000	0.000	0.000
101	A	103	VAL	0	0.029	0.007	19.010	0.013	0.013	0.000	0.000	0.000
102	A	104	GLY	0	0.018	0.025	16.855	-0.017	-0.017	0.000	0.000	0.000
103	A	105	PRO	0	-0.050	-0.040	13.921	-0.001	-0.001	0.000	0.000	0.000
104	A	106	ALA	0	0.023	-0.005	12.416	0.041	0.041	0.000	0.000	0.000
105	A	107	PRO	0	0.024	0.021	8.804	-0.066	-0.066	0.000	0.000	0.000
106	A	108	GLU	-1	-0.773	-0.916	10.638	-0.285	-0.285	0.000	0.000	0.000
107	A	109	GLU	-1	-0.902	-0.936	9.743	0.018	0.018	0.000	0.000	0.000
108	A	110	ILE	0	-0.009	-0.002	11.827	0.024	0.024	0.000	0.000	0.000
109	A	111	VAL	0	-0.004	-0.002	14.858	0.003	0.003	0.000	0.000	0.000
110	A	112	ASP	-1	-0.738	-0.850	16.509	-0.114	-0.114	0.000	0.000	0.000
111	A	113	LYS	1	0.884	0.942	15.807	-0.064	-0.064	0.000	0.000	0.000
112	A	114	VAL	0	0.037	0.039	19.892	0.003	0.003	0.000	0.000	0.000
113	A	115	THR	0	-0.017	-0.024	20.410	-0.009	-0.009	0.000	0.000	0.000
114	A	116	GLY	0	0.013	0.024	21.590	-0.007	-0.007	0.000	0.000	0.000
115	A	117	ASN	0	0.001	0.000	22.107	-0.015	-0.015	0.000	0.000	0.000
116	A	118	LEU	0	-0.067	-0.012	25.138	0.004	0.004	0.000	0.000	0.000
117	A	119	LYS	1	0.918	0.947	26.692	0.025	0.025	0.000	0.000	0.000
118	A	120	LEU	0	0.034	0.010	24.683	0.002	0.002	0.000	0.000	0.000
119	A	121	LEU	-1	-0.823	-0.855	28.399	-0.048	-0.048	0.000	0.000	0.000
120	A	1001	NA+	1	0.321	0.813	43.141	0.005	0.005	0.000	0.000	0.000
121	A	1003	HOH	0	-0.036	-0.020	31.814	0.000	0.000	0.000	0.000	0.000
122	A	1005	HOH	0	0.005	-0.002	24.760	-0.004	-0.004	0.000	0.000	0.000
123	A	1006	HOH	0	0.000	-0.006	41.777	0.000	0.000	0.000	0.000	0.000
124	A	1007	HOH	0	-0.034	-0.028	22.570	0.000	0.000	0.000	0.000	0.000
125	A	1008	HOH	0	-0.038	-0.026	30.482	-0.002	-0.002	0.000	0.000	0.000
126	A	1009	HOH	0	-0.020	-0.003	12.881	0.025	0.025	0.000	0.000	0.000
127	A	1010	HOH	0	-0.018	-0.015	42.861	0.001	0.001	0.000	0.000	0.000
128	A	1011	HOH	0	-0.011	-0.012	22.567	0.003	0.003	0.000	0.000	0.000
129	A	1012	HOH	0	0.019	0.010	16.717	-0.006	-0.006	0.000	0.000	0.000
130	A	1013	HOH	0	0.014	0.013	39.596	-0.001	-0.001	0.000	0.000	0.000
131	A	1015	HOH	0	-0.034	-0.027	30.464	0.000	0.000	0.000	0.000	0.000
132	A	1016	HOH	0	0.007	0.015	39.417	0.001	0.001	0.000	0.000	0.000
133	A	1017	HOH	0	0.038	0.023	36.073	0.000	0.000	0.000	0.000	0.000
134	A	1018	HOH	0	-0.021	-0.017	38.104	0.000	0.000	0.000	0.000	0.000
135	A	1019	HOH	0	-0.002	-0.003	41.005	0.001	0.001	0.000	0.000	0.000
136	A	1020	HOH	0	0.017	-0.029	43.362	0.000	0.000	0.000	0.000	0.000
137	A	1021	HOH	0	-0.013	-0.012	33.304	0.000	0.000	0.000	0.000	0.000
138	A	1022	HOH	0	-0.040	-0.026	14.471	0.008	0.008	0.000	0.000	0.000
139	A	1023	HOH	0	-0.091	-0.073	25.328	-0.002	-0.002	0.000	0.000	0.000
140	A	1024	HOH	0	-0.017	-0.017	29.576	0.000	0.000	0.000	0.000	0.000
141	A	1026	HOH	0	-0.002	0.007	18.835	0.008	0.008	0.000	0.000	0.000
142	A	1027	HOH	0	-0.024	-0.014	36.877	-0.001	-0.001	0.000	0.000	0.000
143	A	1028	HOH	0	0.017	-0.005	38.042	-0.001	-0.001	0.000	0.000	0.000
144	A	1029	HOH	0	0.035	0.025	41.061	0.000	0.000	0.000	0.000	0.000
145	A	1031	HOH	0	-0.049	-0.038	36.217	-0.001	-0.001	0.000	0.000	0.000
146	A	1032	HOH	0	-0.042	-0.030	42.702	0.001	0.001	0.000	0.000	0.000
147	A	1034	HOH	0	0.014	-0.006	19.887	-0.004	-0.004	0.000	0.000	0.000
148	A	1035	HOH	0	0.023	-0.001	40.274	-0.001	-0.001	0.000	0.000	0.000
149	A	1036	HOH	0	-0.013	-0.003	9.687	0.031	0.031	0.000	0.000	0.000
150	A	1037	HOH	0	-0.049	-0.040	24.934	0.000	0.000	0.000	0.000	0.000
151	A	1038	HOH	0	-0.006	-0.007	33.757	-0.001	-0.001	0.000	0.000	0.000
152	A	1040	HOH	0	-0.012	-0.011	21.417	0.002	0.002	0.000	0.000	0.000
153	A	1042	HOH	0	-0.016	-0.010	21.845	-0.005	-0.005	0.000	0.000	0.000
154	A	1044	HOH	0	-0.026	-0.024	13.928	-0.010	-0.010	0.000	0.000	0.000
155	A	1045	HOH	0	0.053	0.007	42.350	0.000	0.000	0.000	0.000	0.000
156	A	1046	HOH	0	-0.007	-0.017	36.777	0.001	0.001	0.000	0.000	0.000
157	A	1047	HOH	0	0.042	-0.010	45.144	0.000	0.000	0.000	0.000	0.000
158	A	1048	HOH	0	0.039	0.035	15.211	0.001	0.001	0.000	0.000	0.000
159	A	1049	HOH	0	0.017	0.011	16.598	0.016	0.016	0.000	0.000	0.000
160	A	1050	HOH	0	-0.023	-0.024	43.817	0.000	0.000	0.000	0.000	0.000
161	A	1052	HOH	0	-0.071	-0.050	12.825	-0.017	-0.017	0.000	0.000	0.000
162	A	1056	HOH	0	0.058	-0.001	40.262	0.000	0.000	0.000	0.000	0.000
163	A	1057	HOH	0	-0.033	-0.029	43.543	0.000	0.000	0.000	0.000	0.000
164	A	1058	HOH	0	-0.027	-0.017	27.019	0.001	0.001	0.000	0.000	0.000
165	A	1059	HOH	0	-0.026	-0.020	8.232	-0.045	-0.045	0.000	0.000	0.000
166	A	1061	HOH	0	-0.043	-0.041	34.551	-0.001	-0.001	0.000	0.000	0.000
167	A	1063	HOH	0	-0.018	-0.013	25.439	0.002	0.002	0.000	0.000	0.000
168	A	1064	HOH	0	-0.047	-0.031	38.617	0.000	0.000	0.000	0.000	0.000
169	A	1065	HOH	0	-0.068	-0.051	39.570	0.000	0.000	0.000	0.000	0.000
170	A	1068	HOH	0	-0.040	-0.027	37.789	0.001	0.001	0.000	0.000	0.000
171	A	1069	HOH	0	0.047	0.034	15.517	-0.011	-0.011	0.000	0.000	0.000
172	A	1070	HOH	0	-0.072	-0.047	15.839	0.013	0.013	0.000	0.000	0.000
173	A	1071	HOH	0	-0.014	-0.014	45.597	0.000	0.000	0.000	0.000	0.000
174	A	1074	HOH	0	0.000	0.000	31.107	-0.002	-0.002	0.000	0.000	0.000
175	A	1080	HOH	0	0.022	0.017	41.844	-0.001	-0.001	0.000	0.000	0.000
176	A	1084	HOH	0	0.026	0.006	11.327	-0.036	-0.036	0.000	0.000	0.000
177	A	1088	HOH	0	-0.035	-0.026	42.847	0.000	0.000	0.000	0.000	0.000
178	A	1089	HOH	0	-0.008	-0.016	39.885	0.000	0.000	0.000	0.000	0.000
179	A	1091	HOH	0	-0.042	-0.034	40.153	0.000	0.000	0.000	0.000	0.000
180	A	1092	HOH	0	-0.023	-0.021	18.107	0.006	0.006	0.000	0.000	0.000
181	A	1095	HOH	0	0.019	0.013	24.523	0.000	0.000	0.000	0.000	0.000
182	A	1096	HOH	0	-0.033	-0.020	41.718	0.000	0.000	0.000	0.000	0.000
183	A	1097	HOH	0	-0.009	-0.001	39.811	-0.001	-0.001	0.000	0.000	0.000
184	A	1098	HOH	0	-0.051	-0.036	16.172	0.005	0.005	0.000	0.000	0.000
185	A	1102	HOH	0	-0.051	-0.027	41.157	0.001	0.001	0.000	0.000	0.000
186	A	1103	HOH	0	-0.011	-0.005	36.578	0.001	0.001	0.000	0.000	0.000
187	A	1112	HOH	0	-0.015	-0.014	44.300	0.000	0.000	0.000	0.000	0.000
188	A	1113	HOH	0	-0.019	-0.022	15.734	-0.001	-0.001	0.000	0.000	0.000
189	A	1117	HOH	0	-0.035	-0.020	41.020	0.000	0.000	0.000	0.000	0.000
190	A	1118	HOH	0	0.016	0.005	42.117	0.000	0.000	0.000	0.000	0.000
191	A	1126	HOH	0	-0.059	-0.030	18.625	0.002	0.002	0.000	0.000	0.000
192	A	1129	HOH	0	-0.054	-0.050	23.713	-0.001	-0.001	0.000	0.000	0.000
193	A	1133	HOH	0	0.010	0.013	12.013	-0.039	-0.039	0.000	0.000	0.000
194	A	1134	HOH	0	-0.042	-0.028	46.587	0.000	0.000	0.000	0.000	0.000
195	A	1147	HOH	0	0.017	0.017	19.846	-0.008	-0.008	0.000	0.000	0.000
196	A	1159	HOH	0	-0.017	-0.006	26.076	-0.003	-0.003	0.000	0.000	0.000
197	A	1160	HOH	0	-0.019	-0.020	22.830	0.002	0.002	0.000	0.000	0.000
198	A	1161	HOH	0	-0.002	-0.014	9.359	-0.043	-0.043	0.000	0.000	0.000
199	A	1163	HOH	0	-0.027	-0.025	23.360	0.002	0.002	0.000	0.000	0.000
200	A	1168	HOH	0	0.034	0.027	11.869	-0.034	-0.034	0.000	0.000	0.000
201	A	1169	HOH	0	-0.017	-0.010	40.372	0.001	0.001	0.000	0.000	0.000
202	A	1174	HOH	0	0.051	0.006	44.257	0.000	0.000	0.000	0.000	0.000
203	A	1175	HOH	0	0.022	0.028	14.427	-0.005	-0.005	0.000	0.000	0.000
204	A	1176	HOH	0	0.032	0.017	45.075	0.000	0.000	0.000	0.000	0.000
205	A	1177	HOH	0	-0.013	-0.025	23.416	0.005	0.005	0.000	0.000	0.000
206	A	1185	HOH	0	-0.010	-0.027	33.725	0.001	0.001	0.000	0.000	0.000
207	A	1187	HOH	0	-0.054	-0.034	27.635	-0.003	-0.003	0.000	0.000	0.000
208	A	1188	HOH	0	-0.046	-0.032	30.880	-0.001	-0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ACE)