FMO DATABASE

FMODB ID: P5JGZ

Calculation Name: 4HWM-A-Xray18

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HWM

Chain ID: A

ChEMBL ID:

UniProt ID: A6TB72

Base Structure: X-ray

Registration Date: 2018-06-04

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	217
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1196520.337725
FMO2-HF: Nuclear repulsion	1142384.566878
FMO2-HF: Total energy	-54135.770848
FMO2-MP2: Total energy	-54288.300137

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:20:ACE)

Summations of interaction energy for fragment #1(A:20: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.
0.867	1.72	-0.013	-0.396	-0.444	-0.001

Interaction energy analysis for fragmet #1(A:20:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.028

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	22	ARG	1	0.822	0.908	3.816	1.981	2.834	-0.013	-0.396	-0.444	-0.001
4	A	23	TYR	0	0.042	-0.009	7.120	-0.005	-0.005	0.000	0.000	0.000	0.000
5	A	24	GLU	-1	-0.825	-0.884	10.291	-0.450	-0.450	0.000	0.000	0.000	0.000
6	A	25	ASP	-1	-0.804	-0.859	8.535	-0.934	-0.934	0.000	0.000	0.000	0.000
7	A	26	VAL	0	-0.020	0.008	9.553	-0.012	-0.012	0.000	0.000	0.000	0.000
8	A	27	VAL	0	-0.014	-0.015	11.290	0.138	0.138	0.000	0.000	0.000	0.000
9	A	28	LYS	1	0.833	0.902	14.254	0.263	0.263	0.000	0.000	0.000	0.000
10	A	29	ALA	0	0.002	0.005	17.085	0.025	0.025	0.000	0.000	0.000	0.000
11	A	30	PRO	0	0.007	-0.003	19.296	0.016	0.016	0.000	0.000	0.000	0.000
12	A	31	ALA	0	0.026	0.023	22.944	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	32	PRO	0	0.075	0.053	23.252	0.010	0.010	0.000	0.000	0.000	0.000
14	A	33	ALA	0	0.026	0.010	26.370	0.006	0.006	0.000	0.000	0.000	0.000
15	A	34	GLY	0	0.018	0.013	30.100	0.003	0.003	0.000	0.000	0.000	0.000
16	A	35	LEU	0	0.048	0.032	23.578	0.006	0.006	0.000	0.000	0.000	0.000
17	A	36	ALA	0	-0.007	0.001	27.625	0.000	0.000	0.000	0.000	0.000	0.000
18	A	37	GLY	0	0.002	-0.005	28.556	0.010	0.010	0.000	0.000	0.000	0.000
19	A	38	PHE	0	-0.043	-0.004	28.921	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	39	TRP	0	-0.005	0.000	27.838	0.010	0.010	0.000	0.000	0.000	0.000
21	A	40	GLN	0	0.073	0.041	29.767	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	41	THR	0	-0.005	0.002	29.980	0.000	0.000	0.000	0.000	0.000	0.000
23	A	42	LYS	1	0.885	0.933	32.595	0.046	0.046	0.000	0.000	0.000	0.000
24	A	43	GLY	0	0.046	0.031	35.502	0.003	0.003	0.000	0.000	0.000	0.000
25	A	44	PRO	0	-0.009	0.019	35.026	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	45	GLN	0	0.030	0.029	30.470	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	46	SER	0	-0.004	0.019	31.771	0.003	0.003	0.000	0.000	0.000	0.000
28	A	47	ALA	0	0.021	0.025	26.587	0.004	0.004	0.000	0.000	0.000	0.000
29	A	48	MET	0	-0.043	-0.006	27.903	0.001	0.001	0.000	0.000	0.000	0.000
30	A	49	MET	0	-0.018	-0.012	29.744	0.003	0.003	0.000	0.000	0.000	0.000
31	A	50	SER	0	0.015	-0.003	31.568	0.003	0.003	0.000	0.000	0.000	0.000
32	A	51	PRO	0	0.053	0.030	34.487	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	52	ASP	-1	-0.778	-0.842	36.650	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	53	ALA	0	-0.051	-0.003	31.564	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	54	ILE	0	-0.006	0.014	31.965	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	55	ALA	0	0.042	0.012	26.991	0.000	0.000	0.000	0.000	0.000	0.000
37	A	56	SER	0	0.030	0.036	27.809	0.002	0.002	0.000	0.000	0.000	0.000
38	A	57	LEU	0	0.005	0.013	22.031	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	58	ILE	0	-0.038	-0.017	25.471	0.006	0.006	0.000	0.000	0.000	0.000
40	A	59	VAL	0	0.040	0.024	23.560	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	60	THR	0	-0.037	-0.031	24.690	0.009	0.009	0.000	0.000	0.000	0.000
42	A	61	LYS	1	0.939	0.952	25.411	0.112	0.112	0.000	0.000	0.000	0.000
43	A	62	GLU	-1	-0.773	-0.861	23.865	-0.144	-0.144	0.000	0.000	0.000	0.000
44	A	63	GLY	0	0.093	0.056	21.235	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	64	ASP	-1	-0.846	-0.877	20.167	-0.244	-0.244	0.000	0.000	0.000	0.000
46	A	65	THR	0	-0.002	-0.029	19.196	0.021	0.021	0.000	0.000	0.000	0.000
47	A	66	PHE	0	-0.013	-0.021	21.562	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	67	ASP	-1	-0.708	-0.771	21.190	-0.088	-0.088	0.000	0.000	0.000	0.000
49	A	68	CYS	0	-0.009	-0.008	23.154	0.005	0.005	0.000	0.000	0.000	0.000
50	A	69	ARG	1	0.804	0.874	21.540	0.074	0.074	0.000	0.000	0.000	0.000
51	A	70	GLN	0	0.015	0.023	27.654	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	71	TRP	0	0.038	0.001	30.859	0.002	0.002	0.000	0.000	0.000	0.000
53	A	72	GLN	0	0.025	0.041	33.500	0.000	0.000	0.000	0.000	0.000	0.000
54	A	73	ARG	1	0.927	0.963	28.602	0.009	0.009	0.000	0.000	0.000	0.000
55	A	74	VAL	0	0.034	0.010	28.186	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	75	ILE	0	-0.015	0.001	21.832	0.003	0.003	0.000	0.000	0.000	0.000
57	A	76	ALA	0	0.003	-0.012	24.258	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	77	GLN	0	-0.038	0.025	17.594	0.014	0.014	0.000	0.000	0.000	0.000
59	A	78	PRO	0	0.016	0.000	19.350	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	79	GLY	0	0.036	0.026	16.685	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	80	LYS	1	0.852	0.951	13.571	0.516	0.516	0.000	0.000	0.000	0.000
62	A	81	LEU	0	0.013	0.014	16.152	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	82	MET	0	0.000	0.013	11.590	-0.081	-0.081	0.000	0.000	0.000	0.000
64	A	83	ASN	0	-0.004	-0.013	15.483	0.053	0.053	0.000	0.000	0.000	0.000
65	A	84	ARG	1	0.941	0.974	9.907	0.286	0.286	0.000	0.000	0.000	0.000
66	A	85	ASP	-1	-0.867	-0.929	15.328	-0.187	-0.187	0.000	0.000	0.000	0.000
67	A	86	SER	0	-0.125	-0.064	17.919	0.031	0.031	0.000	0.000	0.000	0.000
68	A	87	GLU	-1	-0.823	-0.871	18.555	-0.111	-0.111	0.000	0.000	0.000	0.000
69	A	88	ILE	0	-0.021	-0.017	18.250	-0.033	-0.033	0.000	0.000	0.000	0.000
70	A	89	TYR	0	-0.016	-0.028	15.188	0.024	0.024	0.000	0.000	0.000	0.000
71	A	90	ASN	0	-0.034	-0.009	17.117	-0.043	-0.043	0.000	0.000	0.000	0.000
72	A	91	VAL	0	0.042	0.024	10.849	0.006	0.006	0.000	0.000	0.000	0.000
73	A	92	THR	0	-0.031	-0.029	13.969	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	93	ALA	0	0.013	-0.009	13.108	-0.050	-0.050	0.000	0.000	0.000	0.000
75	A	94	SER	0	-0.074	-0.044	12.988	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	95	LEU	0	-0.040	-0.023	6.602	0.041	0.041	0.000	0.000	0.000	0.000
77	A	96	ASP	-1	-0.842	-0.892	10.504	-0.078	-0.078	0.000	0.000	0.000	0.000
78	A	97	ILE	0	-0.046	-0.040	9.046	-0.054	-0.054	0.000	0.000	0.000	0.000
79	A	98	TYR	0	-0.024	-0.014	13.465	0.045	0.045	0.000	0.000	0.000	0.000
80	A	99	PRO	0	0.050	0.045	17.061	-0.020	-0.020	0.000	0.000	0.000	0.000
81	A	100	VAL	0	-0.027	-0.015	19.021	0.019	0.019	0.000	0.000	0.000	0.000
82	A	101	GLU	-1	-0.844	-0.902	22.121	-0.111	-0.111	0.000	0.000	0.000	0.000
83	A	102	ARG	1	0.822	0.895	25.217	0.095	0.095	0.000	0.000	0.000	0.000
84	A	103	GLU	-1	-0.877	-0.930	28.417	-0.060	-0.060	0.000	0.000	0.000	0.000
85	A	104	GLY	0	0.000	0.005	32.019	0.004	0.004	0.000	0.000	0.000	0.000
86	A	105	ASN	0	-0.011	-0.013	33.090	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	106	THR	0	-0.015	-0.002	32.236	0.001	0.001	0.000	0.000	0.000	0.000
88	A	107	ILE	0	0.034	0.012	25.532	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	108	SER	0	0.027	0.040	26.033	0.008	0.008	0.000	0.000	0.000	0.000
90	A	109	TYR	0	-0.022	-0.053	19.987	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	110	ASP	-1	-0.732	-0.853	20.889	-0.050	-0.050	0.000	0.000	0.000	0.000
92	A	111	ARG	1	0.866	0.914	22.241	0.033	0.033	0.000	0.000	0.000	0.000
93	A	112	MET	0	-0.035	-0.001	24.678	0.010	0.010	0.000	0.000	0.000	0.000
94	A	113	THR	0	0.016	0.014	27.623	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	114	LEU	0	-0.032	-0.007	26.988	0.004	0.004	0.000	0.000	0.000	0.000
96	A	115	SER	0	0.007	-0.003	30.572	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	116	ARG	1	0.798	0.897	32.061	0.076	0.076	0.000	0.000	0.000	0.000
98	A	117	VAL	0	-0.036	-0.009	33.424	0.006	0.006	0.000	0.000	0.000	0.000
99	A	118	GLU	-1	-0.934	-0.972	34.953	-0.056	-0.056	0.000	0.000	0.000	0.000
100	A	119	ARG	1	0.851	0.905	36.035	0.047	0.047	0.000	0.000	0.000	0.000
101	A	120	LEU	0	0.031	0.029	29.953	0.001	0.001	0.000	0.000	0.000	0.000
102	A	121	THR	0	0.043	0.006	33.239	0.002	0.002	0.000	0.000	0.000	0.000
103	A	122	PRO	0	0.013	-0.001	34.425	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	123	GLU	-1	-0.916	-0.954	33.111	-0.042	-0.042	0.000	0.000	0.000	0.000
105	A	124	CYS	0	0.075	0.045	29.332	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	125	GLU	-1	-0.752	-0.821	30.244	-0.062	-0.062	0.000	0.000	0.000	0.000
107	A	126	LYS	1	0.948	0.975	32.030	0.037	0.037	0.000	0.000	0.000	0.000
108	A	127	ALA	0	0.034	0.025	27.871	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	128	TRP	0	0.046	0.036	24.102	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	129	ALA	0	0.002	0.004	28.010	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	130	LYS	1	0.903	0.952	28.324	0.061	0.061	0.000	0.000	0.000	0.000
112	A	131	ALA	0	0.031	0.037	24.013	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	132	ARG	1	0.927	0.939	25.335	0.123	0.123	0.000	0.000	0.000	0.000
114	A	133	ALA	0	-0.007	0.022	26.780	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	134	THR	0	-0.034	0.009	24.385	0.001	0.001	0.000	0.000	0.000	0.000
116	A	135	GLY	0	0.005	0.020	23.594	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	136	PRO	0	-0.012	-0.009	22.943	0.011	0.011	0.000	0.000	0.000	0.000
118	A	137	VAL	0	0.026	0.006	25.927	0.004	0.004	0.000	0.000	0.000	0.000
119	A	138	NME	0	-0.012	0.003	28.465	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	201	HOH	0	-0.014	-0.007	19.777	0.001	0.001	0.000	0.000	0.000	0.000
121	A	202	HOH	0	0.026	0.012	33.700	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	203	HOH	0	0.001	-0.006	33.492	0.000	0.000	0.000	0.000	0.000	0.000
123	A	204	HOH	0	-0.009	-0.006	34.119	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	205	HOH	0	-0.017	-0.003	32.545	0.002	0.002	0.000	0.000	0.000	0.000
125	A	207	HOH	0	-0.055	-0.050	14.576	0.001	0.001	0.000	0.000	0.000	0.000
126	A	208	HOH	0	0.028	0.019	14.108	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	211	HOH	0	-0.008	-0.003	19.316	0.005	0.005	0.000	0.000	0.000	0.000
128	A	212	HOH	0	-0.024	-0.028	21.207	0.008	0.008	0.000	0.000	0.000	0.000
129	A	213	HOH	0	0.023	0.014	35.846	0.000	0.000	0.000	0.000	0.000	0.000
130	A	214	HOH	0	-0.029	-0.024	31.388	0.002	0.002	0.000	0.000	0.000	0.000
131	A	215	HOH	0	-0.003	0.000	12.269	0.016	0.016	0.000	0.000	0.000	0.000
132	A	216	HOH	0	-0.031	-0.038	39.406	0.000	0.000	0.000	0.000	0.000	0.000
133	A	217	HOH	0	-0.002	-0.010	24.327	0.006	0.006	0.000	0.000	0.000	0.000
134	A	218	HOH	0	-0.023	-0.019	32.469	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	219	HOH	0	-0.024	-0.015	11.056	-0.030	-0.030	0.000	0.000	0.000	0.000
136	A	220	HOH	0	-0.004	-0.009	28.951	0.001	0.001	0.000	0.000	0.000	0.000
137	A	221	HOH	0	-0.015	-0.005	22.452	0.004	0.004	0.000	0.000	0.000	0.000
138	A	224	HOH	0	0.012	0.006	29.885	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	225	HOH	0	0.038	0.033	8.356	-0.057	-0.057	0.000	0.000	0.000	0.000
140	A	226	HOH	0	-0.003	-0.004	25.921	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	227	HOH	0	0.017	-0.004	20.424	0.000	0.000	0.000	0.000	0.000	0.000
142	A	228	HOH	0	-0.039	-0.031	33.361	0.000	0.000	0.000	0.000	0.000	0.000
143	A	229	HOH	0	-0.014	-0.014	28.491	0.003	0.003	0.000	0.000	0.000	0.000
144	A	230	HOH	0	-0.032	-0.031	24.371	0.002	0.002	0.000	0.000	0.000	0.000
145	A	232	HOH	0	-0.017	-0.017	34.141	0.000	0.000	0.000	0.000	0.000	0.000
146	A	233	HOH	0	-0.034	-0.037	27.518	0.004	0.004	0.000	0.000	0.000	0.000
147	A	234	HOH	0	-0.048	-0.032	37.256	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	235	HOH	0	-0.076	-0.056	26.607	0.004	0.004	0.000	0.000	0.000	0.000
149	A	236	HOH	0	-0.021	-0.019	36.700	0.001	0.001	0.000	0.000	0.000	0.000
150	A	237	HOH	0	-0.029	-0.032	35.230	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	238	HOH	0	-0.035	-0.026	11.998	0.046	0.046	0.000	0.000	0.000	0.000
152	A	239	HOH	0	-0.037	-0.033	23.026	0.003	0.003	0.000	0.000	0.000	0.000
153	A	240	HOH	0	0.028	0.019	38.439	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	242	HOH	0	-0.042	-0.029	25.913	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	243	HOH	0	-0.075	-0.066	9.565	0.035	0.035	0.000	0.000	0.000	0.000
156	A	245	HOH	0	0.027	0.017	31.242	0.000	0.000	0.000	0.000	0.000	0.000
157	A	246	HOH	0	-0.031	-0.016	23.636	0.001	0.001	0.000	0.000	0.000	0.000
158	A	248	HOH	0	-0.038	-0.033	39.235	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	249	HOH	0	0.043	0.032	27.611	0.001	0.001	0.000	0.000	0.000	0.000
160	A	250	HOH	0	0.000	0.001	11.012	-0.038	-0.038	0.000	0.000	0.000	0.000
161	A	251	HOH	0	-0.029	-0.020	32.719	0.002	0.002	0.000	0.000	0.000	0.000
162	A	252	HOH	0	-0.039	-0.028	31.962	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	253	HOH	0	-0.005	-0.002	26.166	0.004	0.004	0.000	0.000	0.000	0.000
164	A	254	HOH	0	-0.039	-0.030	30.802	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	255	HOH	0	-0.053	-0.049	21.797	0.010	0.010	0.000	0.000	0.000	0.000
166	A	256	HOH	0	-0.032	-0.039	26.674	0.002	0.002	0.000	0.000	0.000	0.000
167	A	257	HOH	0	0.042	0.027	25.753	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	258	HOH	0	-0.027	-0.013	23.519	0.002	0.002	0.000	0.000	0.000	0.000
169	A	260	HOH	0	0.003	-0.004	33.046	0.000	0.000	0.000	0.000	0.000	0.000
170	A	261	HOH	0	0.018	-0.002	32.265	0.001	0.001	0.000	0.000	0.000	0.000
171	A	262	HOH	0	0.029	0.023	28.272	0.001	0.001	0.000	0.000	0.000	0.000
172	A	263	HOH	0	-0.057	-0.047	28.188	0.004	0.004	0.000	0.000	0.000	0.000
173	A	264	HOH	0	0.013	0.012	15.290	0.025	0.025	0.000	0.000	0.000	0.000
174	A	266	HOH	0	0.004	-0.011	29.766	0.000	0.000	0.000	0.000	0.000	0.000
175	A	267	HOH	0	0.019	0.019	23.493	0.006	0.006	0.000	0.000	0.000	0.000
176	A	269	HOH	0	-0.033	-0.019	29.856	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	271	HOH	0	-0.012	-0.018	37.599	0.000	0.000	0.000	0.000	0.000	0.000
178	A	272	HOH	0	-0.014	-0.023	35.945	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	273	HOH	0	0.030	0.026	29.961	0.000	0.000	0.000	0.000	0.000	0.000
180	A	276	HOH	0	0.010	0.006	34.637	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	277	HOH	0	-0.043	-0.027	30.467	0.003	0.003	0.000	0.000	0.000	0.000
182	A	282	HOH	0	-0.013	-0.029	34.226	0.000	0.000	0.000	0.000	0.000	0.000
183	A	283	HOH	0	-0.032	-0.019	37.783	0.001	0.001	0.000	0.000	0.000	0.000
184	A	284	HOH	0	-0.019	-0.023	16.981	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	285	HOH	0	-0.044	-0.034	20.567	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	287	HOH	0	0.008	0.024	28.390	0.003	0.003	0.000	0.000	0.000	0.000
187	A	289	HOH	0	-0.005	0.002	36.595	0.001	0.001	0.000	0.000	0.000	0.000
188	A	290	HOH	0	-0.031	-0.025	22.481	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	294	HOH	0	-0.041	-0.032	30.322	0.001	0.001	0.000	0.000	0.000	0.000
190	A	295	HOH	0	-0.010	-0.022	6.247	-0.311	-0.311	0.000	0.000	0.000	0.000
191	A	296	HOH	0	0.016	0.022	15.649	0.010	0.010	0.000	0.000	0.000	0.000
192	A	297	HOH	0	-0.005	-0.018	31.721	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	298	HOH	0	0.006	0.007	31.513	0.002	0.002	0.000	0.000	0.000	0.000
194	A	299	HOH	0	0.031	0.020	37.380	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	301	HOH	0	0.011	0.002	22.880	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	304	HOH	0	-0.007	0.004	19.842	0.009	0.009	0.000	0.000	0.000	0.000
197	A	307	HOH	0	0.040	0.028	12.950	-0.019	-0.019	0.000	0.000	0.000	0.000
198	A	309	HOH	0	-0.006	-0.014	6.561	-0.016	-0.016	0.000	0.000	0.000	0.000
199	A	312	HOH	0	0.028	0.013	25.530	0.001	0.001	0.000	0.000	0.000	0.000
200	A	313	HOH	0	-0.035	-0.030	38.046	0.001	0.001	0.000	0.000	0.000	0.000
201	A	315	HOH	0	0.006	-0.006	37.228	0.000	0.000	0.000	0.000	0.000	0.000
202	A	316	HOH	0	-0.036	-0.036	18.790	0.002	0.002	0.000	0.000	0.000	0.000
203	A	317	HOH	0	-0.023	-0.019	39.851	0.001	0.001	0.000	0.000	0.000	0.000
204	A	319	HOH	0	-0.020	-0.014	26.480	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	320	HOH	0	-0.086	-0.105	31.498	0.000	0.000	0.000	0.000	0.000	0.000
206	A	325	HOH	0	-0.052	-0.032	36.311	0.000	0.000	0.000	0.000	0.000	0.000
207	A	332	HOH	0	-0.055	-0.053	30.171	0.001	0.001	0.000	0.000	0.000	0.000
208	A	333	HOH	0	-0.017	-0.013	34.950	0.001	0.001	0.000	0.000	0.000	0.000
209	A	334	HOH	0	0.007	-0.006	37.676	0.001	0.001	0.000	0.000	0.000	0.000
210	A	335	HOH	0	0.037	0.022	39.160	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	336	HOH	0	-0.051	-0.035	36.991	0.002	0.002	0.000	0.000	0.000	0.000
212	A	337	HOH	0	-0.030	-0.026	20.050	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	340	HOH	0	-0.010	-0.001	18.212	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	349	HOH	0	0.033	0.022	34.580	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	351	HOH	0	0.041	-0.003	16.794	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	352	HOH	0	0.001	0.009	27.023	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	353	HOH	0	0.031	0.023	23.354	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:20:ACE)