FMO DATABASE

FMODB ID: XN23Q

Calculation Name: 3HPC-X-Xray27

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HPC

Chain ID: X

ChEMBL ID:

UniProt ID: B1H267

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	298
LigandCharge	CL-=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1823385.493159
FMO2-HF: Nuclear repulsion	1750539.318876
FMO2-HF: Total energy	-72846.174283
FMO2-MP2: Total energy	-73055.658407

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(X:20:SER)

Summations of interaction energy for fragment #1(X:20:SER)

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.
-0.823	0.158	-0.006	-0.358	-0.618	0.002

Interaction energy analysis for fragmet #1(X:20:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.038 / q_NPA : -0.029

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	X	22	SER	0	-0.019	-0.047	3.830	-0.876	0.105	-0.006	-0.358	-0.618	0.002
4	X	23	VAL	0	-0.014	0.015	6.271	-0.162	-0.162	0.000	0.000	0.000	0.000
5	X	24	ASP	-1	-0.813	-0.857	9.707	0.136	0.136	0.000	0.000	0.000	0.000
6	X	25	LEU	0	-0.078	-0.047	12.550	0.021	0.021	0.000	0.000	0.000	0.000
7	X	26	ASN	0	0.018	0.030	15.439	-0.069	-0.069	0.000	0.000	0.000	0.000
8	X	27	VAL	0	0.012	-0.007	19.082	0.030	0.030	0.000	0.000	0.000	0.000
9	X	28	ASP	-1	-0.795	-0.853	21.424	0.213	0.213	0.000	0.000	0.000	0.000
10	X	29	PRO	0	0.029	0.027	23.166	-0.015	-0.015	0.000	0.000	0.000	0.000
11	X	30	SER	0	0.039	-0.012	25.707	-0.006	-0.006	0.000	0.000	0.000	0.000
12	X	31	LEU	0	-0.003	0.018	28.485	-0.009	-0.009	0.000	0.000	0.000	0.000
13	X	32	GLN	0	0.011	0.024	24.822	0.002	0.002	0.000	0.000	0.000	0.000
14	X	33	ILE	0	0.005	0.001	28.561	-0.002	-0.002	0.000	0.000	0.000	0.000
15	X	34	ASP	-1	-0.729	-0.823	27.919	0.059	0.059	0.000	0.000	0.000	0.000
16	X	35	ILE	0	-0.024	-0.015	29.773	-0.002	-0.002	0.000	0.000	0.000	0.000
17	X	36	PRO	0	-0.051	0.007	30.127	-0.006	-0.006	0.000	0.000	0.000	0.000
18	X	37	ASP	-1	-0.780	-0.841	31.187	0.027	0.027	0.000	0.000	0.000	0.000
19	X	38	ALA	0	0.022	0.000	34.043	-0.001	-0.001	0.000	0.000	0.000	0.000
20	X	39	LEU	0	0.040	0.045	36.335	-0.002	-0.002	0.000	0.000	0.000	0.000
21	X	40	SER	0	-0.006	0.001	39.369	-0.001	-0.001	0.000	0.000	0.000	0.000
22	X	41	GLU	-1	-0.816	-0.895	40.998	0.001	0.001	0.000	0.000	0.000	0.000
23	X	42	ARG	1	0.936	0.968	44.743	0.010	0.010	0.000	0.000	0.000	0.000
24	X	43	ASP	-1	-0.741	-0.838	42.368	-0.026	-0.026	0.000	0.000	0.000	0.000
25	X	44	LYS	1	0.896	0.982	42.731	0.013	0.013	0.000	0.000	0.000	0.000
26	X	45	VAL	0	0.041	0.006	37.511	0.001	0.001	0.000	0.000	0.000	0.000
27	X	46	LYS	1	0.978	1.005	40.723	-0.004	-0.004	0.000	0.000	0.000	0.000
28	X	47	PHE	0	0.004	-0.016	34.980	-0.001	-0.001	0.000	0.000	0.000	0.000
29	X	48	THR	0	0.017	0.004	35.838	0.001	0.001	0.000	0.000	0.000	0.000
30	X	49	VAL	0	-0.045	-0.009	34.692	0.000	0.000	0.000	0.000	0.000	0.000
31	X	50	HIS	1	0.799	0.882	30.952	-0.070	-0.070	0.000	0.000	0.000	0.000
32	X	51	THR	0	0.036	-0.008	32.538	0.001	0.001	0.000	0.000	0.000	0.000
33	X	52	LYS	1	0.907	0.968	27.634	-0.129	-0.129	0.000	0.000	0.000	0.000
34	X	53	THR	0	0.021	-0.009	31.277	-0.001	-0.001	0.000	0.000	0.000	0.000
35	X	54	THR	0	0.013	-0.011	30.602	-0.004	-0.004	0.000	0.000	0.000	0.000
36	X	55	LEU	0	-0.072	-0.028	32.942	0.000	0.000	0.000	0.000	0.000	0.000
37	X	56	PRO	0	0.036	0.026	35.460	-0.003	-0.003	0.000	0.000	0.000	0.000
38	X	57	THR	0	0.017	0.020	38.253	-0.003	-0.003	0.000	0.000	0.000	0.000
39	X	58	PHE	0	-0.002	0.014	35.680	-0.005	-0.005	0.000	0.000	0.000	0.000
40	X	59	GLN	0	0.004	-0.001	40.004	0.003	0.003	0.000	0.000	0.000	0.000
41	X	60	SER	0	-0.034	0.002	40.460	0.001	0.001	0.000	0.000	0.000	0.000
42	X	61	PRO	0	0.051	0.013	35.883	-0.001	-0.001	0.000	0.000	0.000	0.000
43	X	62	GLU	-1	-0.884	-0.909	33.337	0.098	0.098	0.000	0.000	0.000	0.000
44	X	63	PHE	0	-0.041	0.002	36.224	-0.003	-0.003	0.000	0.000	0.000	0.000
45	X	64	SER	0	0.001	-0.026	36.565	0.003	0.003	0.000	0.000	0.000	0.000
46	X	65	VAL	0	-0.025	0.025	38.429	-0.001	-0.001	0.000	0.000	0.000	0.000
47	X	66	THR	0	0.031	0.010	39.303	0.000	0.000	0.000	0.000	0.000	0.000
48	X	67	ARG	1	0.744	0.868	39.386	-0.021	-0.021	0.000	0.000	0.000	0.000
49	X	68	GLN	0	0.062	0.038	40.513	-0.003	-0.003	0.000	0.000	0.000	0.000
50	X	69	HIS	0	0.035	0.007	39.051	0.002	0.002	0.000	0.000	0.000	0.000
51	X	70	GLU	-1	-0.836	-0.934	41.184	-0.011	-0.011	0.000	0.000	0.000	0.000
52	X	71	ASP	-1	-0.708	-0.822	42.170	0.007	0.007	0.000	0.000	0.000	0.000
53	X	72	PHE	0	-0.054	-0.038	35.186	0.002	0.002	0.000	0.000	0.000	0.000
54	X	73	VAL	0	-0.048	-0.010	40.141	-0.001	-0.001	0.000	0.000	0.000	0.000
55	X	74	TRP	0	0.018	0.021	42.209	0.001	0.001	0.000	0.000	0.000	0.000
56	X	75	LEU	0	-0.027	-0.007	37.775	0.001	0.001	0.000	0.000	0.000	0.000
57	X	76	HIS	0	-0.037	-0.037	37.347	-0.001	-0.001	0.000	0.000	0.000	0.000
58	X	77	ASP	-1	-0.737	-0.853	40.375	-0.012	-0.012	0.000	0.000	0.000	0.000
59	X	78	THR	0	-0.010	0.004	42.951	0.001	0.001	0.000	0.000	0.000	0.000
60	X	79	LEU	0	-0.027	-0.007	37.723	0.001	0.001	0.000	0.000	0.000	0.000
61	X	80	THR	0	-0.054	-0.028	40.234	-0.001	-0.001	0.000	0.000	0.000	0.000
62	X	81	GLU	-1	-0.940	-0.958	42.376	-0.005	-0.005	0.000	0.000	0.000	0.000
63	X	82	THR	0	-0.016	0.010	43.237	0.002	0.002	0.000	0.000	0.000	0.000
64	X	83	THR	0	0.007	-0.015	44.125	0.000	0.000	0.000	0.000	0.000	0.000
65	X	84	ASP	-1	-0.855	-0.893	44.033	0.012	0.012	0.000	0.000	0.000	0.000
66	X	85	TYR	0	-0.083	-0.087	39.795	0.004	0.004	0.000	0.000	0.000	0.000
67	X	86	ALA	0	0.051	0.034	40.032	-0.002	-0.002	0.000	0.000	0.000	0.000
68	X	87	GLY	0	-0.046	-0.028	39.475	-0.003	-0.003	0.000	0.000	0.000	0.000
69	X	88	LEU	0	-0.084	-0.038	35.532	0.001	0.001	0.000	0.000	0.000	0.000
70	X	89	ILE	0	0.002	-0.002	31.380	-0.004	-0.004	0.000	0.000	0.000	0.000
71	X	90	ILE	0	0.031	0.039	33.876	0.005	0.005	0.000	0.000	0.000	0.000
72	X	91	PRO	0	-0.010	0.015	31.334	-0.007	-0.007	0.000	0.000	0.000	0.000
73	X	92	PRO	0	0.017	0.007	31.675	0.003	0.003	0.000	0.000	0.000	0.000
74	X	93	ALA	0	0.071	0.039	34.218	0.002	0.002	0.000	0.000	0.000	0.000
75	X	94	PRO	0	0.038	0.039	34.328	-0.007	-0.007	0.000	0.000	0.000	0.000
76	X	95	THR	0	0.027	0.000	35.186	0.002	0.002	0.000	0.000	0.000	0.000
77	X	96	LYS	1	0.967	0.997	37.253	0.023	0.023	0.000	0.000	0.000	0.000
78	X	97	PRO	0	-0.021	0.032	37.820	-0.006	-0.006	0.000	0.000	0.000	0.000
79	X	98	ASP	-1	-0.812	-0.897	38.235	-0.041	-0.041	0.000	0.000	0.000	0.000
80	X	99	PHE	0	-0.023	-0.014	36.611	-0.005	-0.005	0.000	0.000	0.000	0.000
81	X	100	ASP	-1	-0.820	-0.909	40.339	-0.036	-0.036	0.000	0.000	0.000	0.000
82	X	101	GLY	0	-0.034	-0.011	40.138	0.000	0.000	0.000	0.000	0.000	0.000
83	X	102	PRO	0	0.006	-0.008	37.638	0.001	0.001	0.000	0.000	0.000	0.000
84	X	103	ARG	1	0.881	0.926	40.133	0.028	0.028	0.000	0.000	0.000	0.000
85	X	104	GLU	-1	-0.901	-0.937	43.450	-0.043	-0.043	0.000	0.000	0.000	0.000
86	X	105	LYS	1	0.846	0.906	37.898	0.067	0.067	0.000	0.000	0.000	0.000
87	X	106	MET	0	-0.010	0.006	39.716	0.002	0.002	0.000	0.000	0.000	0.000
88	X	107	GLN	0	-0.002	0.026	44.439	0.003	0.003	0.000	0.000	0.000	0.000
89	X	108	LYS	1	0.957	0.983	46.648	0.046	0.046	0.000	0.000	0.000	0.000
90	X	109	LEU	0	-0.025	-0.009	42.818	0.001	0.001	0.000	0.000	0.000	0.000
91	X	110	GLY	0	-0.024	-0.006	46.704	0.001	0.001	0.000	0.000	0.000	0.000
92	X	111	GLU	-1	-0.926	-0.958	49.079	-0.030	-0.030	0.000	0.000	0.000	0.000
93	X	112	GLY	0	0.010	0.003	50.042	0.001	0.001	0.000	0.000	0.000	0.000
94	X	113	GLU	-1	-0.871	-0.920	49.209	-0.027	-0.027	0.000	0.000	0.000	0.000
95	X	114	GLY	0	-0.038	-0.032	50.516	0.000	0.000	0.000	0.000	0.000	0.000
96	X	115	SER	0	-0.057	-0.028	51.776	0.000	0.000	0.000	0.000	0.000	0.000
97	X	116	MET	0	-0.051	0.001	44.685	-0.002	-0.002	0.000	0.000	0.000	0.000
98	X	117	THR	0	0.008	-0.028	46.375	0.002	0.002	0.000	0.000	0.000	0.000
99	X	118	LYS	1	0.977	0.985	47.320	0.024	0.024	0.000	0.000	0.000	0.000
100	X	119	GLU	-1	-0.944	-0.948	42.490	-0.045	-0.045	0.000	0.000	0.000	0.000
101	X	120	GLU	-1	-0.861	-0.936	41.835	-0.058	-0.058	0.000	0.000	0.000	0.000
102	X	121	PHE	0	0.009	-0.002	42.758	-0.002	-0.002	0.000	0.000	0.000	0.000
103	X	122	ALA	0	0.006	-0.005	42.129	-0.001	-0.001	0.000	0.000	0.000	0.000
104	X	123	LYS	1	0.945	0.985	36.561	0.070	0.070	0.000	0.000	0.000	0.000
105	X	124	MET	0	0.018	0.003	38.291	-0.003	-0.003	0.000	0.000	0.000	0.000
106	X	125	LYS	1	0.964	0.992	39.638	0.027	0.027	0.000	0.000	0.000	0.000
107	X	126	GLN	0	0.041	0.019	34.125	0.002	0.002	0.000	0.000	0.000	0.000
108	X	127	GLU	-1	-0.948	-0.969	34.965	-0.076	-0.076	0.000	0.000	0.000	0.000
109	X	128	LEU	0	0.003	0.002	35.375	-0.003	-0.003	0.000	0.000	0.000	0.000
110	X	129	GLU	-1	-0.876	-0.918	37.028	-0.029	-0.029	0.000	0.000	0.000	0.000
111	X	130	ALA	0	0.032	0.025	31.697	0.002	0.002	0.000	0.000	0.000	0.000
112	X	131	GLU	-1	-0.778	-0.849	32.445	-0.068	-0.068	0.000	0.000	0.000	0.000
113	X	132	TYR	0	-0.010	-0.014	33.915	0.000	0.000	0.000	0.000	0.000	0.000
114	X	133	LEU	0	0.027	-0.006	32.071	0.002	0.002	0.000	0.000	0.000	0.000
115	X	134	ALA	0	-0.013	0.015	29.928	0.002	0.002	0.000	0.000	0.000	0.000
116	X	135	VAL	0	0.000	0.015	30.835	-0.002	-0.002	0.000	0.000	0.000	0.000
117	X	136	PHE	0	-0.003	0.000	33.363	0.001	0.001	0.000	0.000	0.000	0.000
118	X	137	LYS	1	1.028	1.007	23.546	0.067	0.067	0.000	0.000	0.000	0.000
119	X	138	LYS	1	0.960	0.998	29.027	0.092	0.092	0.000	0.000	0.000	0.000
120	X	139	THR	0	0.083	0.034	30.063	0.002	0.002	0.000	0.000	0.000	0.000
121	X	140	VAL	0	0.045	0.034	30.022	0.003	0.003	0.000	0.000	0.000	0.000
122	X	141	SER	0	-0.009	0.009	26.186	0.002	0.002	0.000	0.000	0.000	0.000
123	X	142	SER	0	0.048	0.065	28.856	0.004	0.004	0.000	0.000	0.000	0.000
124	X	143	HIS	1	0.802	0.886	31.235	0.020	0.020	0.000	0.000	0.000	0.000
125	X	144	GLU	-1	-0.707	-0.820	26.740	0.023	0.023	0.000	0.000	0.000	0.000
126	X	145	VAL	0	0.021	0.011	25.934	0.006	0.006	0.000	0.000	0.000	0.000
127	X	146	PHE	0	-0.010	-0.004	28.487	0.005	0.005	0.000	0.000	0.000	0.000
128	X	147	LEU	0	0.038	0.023	31.754	0.004	0.004	0.000	0.000	0.000	0.000
129	X	148	GLN	0	-0.026	-0.010	25.786	-0.003	-0.003	0.000	0.000	0.000	0.000
130	X	149	ARG	1	0.870	0.930	25.902	0.049	0.049	0.000	0.000	0.000	0.000
131	X	150	LEU	0	0.009	0.018	28.999	0.004	0.004	0.000	0.000	0.000	0.000
132	X	151	SER	0	-0.041	-0.023	28.986	0.009	0.009	0.000	0.000	0.000	0.000
133	X	152	SER	0	-0.030	-0.007	26.253	0.007	0.007	0.000	0.000	0.000	0.000
134	X	153	HIS	0	0.053	0.046	28.277	0.008	0.008	0.000	0.000	0.000	0.000
135	X	154	PRO	0	0.009	0.021	29.958	0.004	0.004	0.000	0.000	0.000	0.000
136	X	155	VAL	0	0.040	0.007	32.398	0.003	0.003	0.000	0.000	0.000	0.000
137	X	156	LEU	0	0.053	0.014	33.999	0.001	0.001	0.000	0.000	0.000	0.000
138	X	157	SER	0	-0.030	-0.005	32.534	0.002	0.002	0.000	0.000	0.000	0.000
139	X	158	LYS	1	0.916	0.961	34.672	-0.052	-0.052	0.000	0.000	0.000	0.000
140	X	159	ASP	-1	-0.737	-0.812	37.786	0.019	0.019	0.000	0.000	0.000	0.000
141	X	160	ARG	1	0.968	0.972	40.222	-0.024	-0.024	0.000	0.000	0.000	0.000
142	X	161	ASN	0	0.012	0.009	42.933	0.001	0.001	0.000	0.000	0.000	0.000
143	X	162	PHE	0	0.019	0.017	33.546	0.000	0.000	0.000	0.000	0.000	0.000
144	X	163	HIS	1	0.811	0.888	37.557	-0.045	-0.045	0.000	0.000	0.000	0.000
145	X	164	VAL	0	0.030	0.021	40.481	0.002	0.002	0.000	0.000	0.000	0.000
146	X	165	PHE	0	0.017	-0.011	37.224	0.000	0.000	0.000	0.000	0.000	0.000
147	X	166	LEU	0	0.004	0.012	35.356	-0.001	-0.001	0.000	0.000	0.000	0.000
148	X	167	GLU	-1	-0.750	-0.827	39.004	0.050	0.050	0.000	0.000	0.000	0.000
149	X	168	TYR	0	-0.058	-0.038	41.633	0.002	0.002	0.000	0.000	0.000	0.000
150	X	169	ASP	-1	-0.765	-0.848	44.316	0.027	0.027	0.000	0.000	0.000	0.000
151	X	170	GLN	0	-0.039	0.014	45.453	-0.003	-0.003	0.000	0.000	0.000	0.000
152	X	171	ASP	-1	-0.824	-0.919	46.666	0.007	0.007	0.000	0.000	0.000	0.000
153	X	172	LEU	0	-0.054	-0.041	44.096	0.000	0.000	0.000	0.000	0.000	0.000
154	X	173	SER	0	-0.081	-0.025	48.086	-0.002	-0.002	0.000	0.000	0.000	0.000
155	X	174	VAL	0	-0.057	-0.022	49.675	-0.001	-0.001	0.000	0.000	0.000	0.000
156	X	0	NME	0	0.000	0.005	52.987	0.001	0.001	0.000	0.000	0.000	0.000
157	X	181	CL-	-1	-0.887	-0.845	42.299	-0.016	-0.016	0.000	0.000	0.000	0.000
158	X	184	HOH	0	0.037	0.023	32.373	0.001	0.001	0.000	0.000	0.000	0.000
159	X	185	HOH	0	-0.060	-0.038	42.948	-0.002	-0.002	0.000	0.000	0.000	0.000
160	X	189	HOH	0	-0.027	-0.015	37.014	0.002	0.002	0.000	0.000	0.000	0.000
161	X	190	HOH	0	0.002	0.009	42.312	0.000	0.000	0.000	0.000	0.000	0.000
162	X	191	HOH	0	-0.044	-0.033	32.986	0.001	0.001	0.000	0.000	0.000	0.000
163	X	192	HOH	0	-0.006	-0.016	31.334	0.001	0.001	0.000	0.000	0.000	0.000
164	X	193	HOH	0	-0.040	-0.042	45.760	0.000	0.000	0.000	0.000	0.000	0.000
165	X	194	HOH	0	0.023	0.012	26.890	0.000	0.000	0.000	0.000	0.000	0.000
166	X	195	HOH	0	-0.053	-0.041	25.378	0.001	0.001	0.000	0.000	0.000	0.000
167	X	196	HOH	0	-0.058	-0.042	29.700	0.005	0.005	0.000	0.000	0.000	0.000
168	X	198	HOH	0	-0.061	-0.062	49.353	0.000	0.000	0.000	0.000	0.000	0.000
169	X	199	HOH	0	-0.007	-0.004	42.301	0.000	0.000	0.000	0.000	0.000	0.000
170	X	202	HOH	0	-0.032	-0.032	27.769	0.001	0.001	0.000	0.000	0.000	0.000
171	X	203	HOH	0	-0.051	-0.040	29.472	0.003	0.003	0.000	0.000	0.000	0.000
172	X	204	HOH	0	-0.009	-0.049	41.599	0.000	0.000	0.000	0.000	0.000	0.000
173	X	206	HOH	0	-0.048	-0.027	25.034	-0.005	-0.005	0.000	0.000	0.000	0.000
174	X	207	HOH	0	-0.032	-0.026	32.656	0.000	0.000	0.000	0.000	0.000	0.000
175	X	208	HOH	0	-0.001	-0.001	36.560	-0.001	-0.001	0.000	0.000	0.000	0.000
176	X	209	HOH	0	-0.005	-0.011	47.532	0.000	0.000	0.000	0.000	0.000	0.000
177	X	210	HOH	0	-0.003	-0.007	32.953	0.000	0.000	0.000	0.000	0.000	0.000
178	X	212	HOH	0	-0.010	-0.007	36.529	-0.001	-0.001	0.000	0.000	0.000	0.000
179	X	213	HOH	0	-0.044	-0.030	38.914	0.001	0.001	0.000	0.000	0.000	0.000
180	X	216	HOH	0	-0.055	-0.033	43.894	0.001	0.001	0.000	0.000	0.000	0.000
181	X	217	HOH	0	0.025	0.014	40.947	0.002	0.002	0.000	0.000	0.000	0.000
182	X	218	HOH	0	-0.001	-0.004	36.108	-0.003	-0.003	0.000	0.000	0.000	0.000
183	X	219	HOH	0	-0.009	0.006	43.181	-0.001	-0.001	0.000	0.000	0.000	0.000
184	X	221	HOH	0	0.001	0.001	46.360	0.001	0.001	0.000	0.000	0.000	0.000
185	X	222	HOH	0	0.001	0.004	38.547	-0.002	-0.002	0.000	0.000	0.000	0.000
186	X	223	HOH	0	-0.011	-0.021	47.543	-0.001	-0.001	0.000	0.000	0.000	0.000
187	X	226	HOH	0	-0.035	-0.028	31.167	0.000	0.000	0.000	0.000	0.000	0.000
188	X	229	HOH	0	-0.033	-0.033	43.058	-0.001	-0.001	0.000	0.000	0.000	0.000
189	X	230	HOH	0	0.025	0.011	41.262	0.000	0.000	0.000	0.000	0.000	0.000
190	X	231	HOH	0	-0.032	-0.034	31.098	0.002	0.002	0.000	0.000	0.000	0.000
191	X	232	HOH	0	-0.059	-0.045	37.946	-0.001	-0.001	0.000	0.000	0.000	0.000
192	X	234	HOH	0	-0.021	-0.007	42.886	-0.001	-0.001	0.000	0.000	0.000	0.000
193	X	240	HOH	0	-0.013	-0.012	53.876	0.000	0.000	0.000	0.000	0.000	0.000
194	X	244	HOH	0	-0.027	-0.024	27.236	0.003	0.003	0.000	0.000	0.000	0.000
195	X	249	HOH	0	-0.042	-0.042	29.775	0.001	0.001	0.000	0.000	0.000	0.000
196	X	252	HOH	0	-0.023	-0.021	44.647	0.001	0.001	0.000	0.000	0.000	0.000
197	X	253	HOH	0	0.029	0.037	54.053	-0.001	-0.001	0.000	0.000	0.000	0.000
198	X	256	HOH	0	0.040	0.036	37.942	-0.001	-0.001	0.000	0.000	0.000	0.000
199	X	257	HOH	0	-0.087	-0.069	27.403	0.003	0.003	0.000	0.000	0.000	0.000
200	X	258	HOH	0	-0.018	-0.014	40.993	0.001	0.001	0.000	0.000	0.000	0.000
201	X	261	HOH	0	0.030	0.029	45.715	-0.001	-0.001	0.000	0.000	0.000	0.000
202	X	262	HOH	0	0.009	0.010	39.160	0.001	0.001	0.000	0.000	0.000	0.000
203	X	263	HOH	0	-0.034	-0.025	28.721	-0.005	-0.005	0.000	0.000	0.000	0.000
204	X	264	HOH	0	0.008	0.008	28.270	-0.006	-0.006	0.000	0.000	0.000	0.000
205	X	265	HOH	0	-0.035	-0.022	39.355	0.000	0.000	0.000	0.000	0.000	0.000
206	X	266	HOH	0	-0.032	-0.015	43.289	0.000	0.000	0.000	0.000	0.000	0.000
207	X	267	HOH	0	0.016	0.012	36.550	0.002	0.002	0.000	0.000	0.000	0.000
208	X	268	HOH	0	-0.026	-0.023	46.421	-0.001	-0.001	0.000	0.000	0.000	0.000
209	X	270	HOH	0	-0.032	-0.029	32.913	0.003	0.003	0.000	0.000	0.000	0.000
210	X	271	HOH	0	-0.047	-0.027	26.618	-0.003	-0.003	0.000	0.000	0.000	0.000
211	X	272	HOH	0	-0.058	-0.044	41.969	0.001	0.001	0.000	0.000	0.000	0.000
212	X	275	HOH	0	-0.039	-0.024	28.938	0.002	0.002	0.000	0.000	0.000	0.000
213	X	276	HOH	0	-0.020	-0.011	39.122	-0.001	-0.001	0.000	0.000	0.000	0.000
214	X	277	HOH	0	0.010	0.002	27.080	-0.004	-0.004	0.000	0.000	0.000	0.000
215	X	278	HOH	0	0.010	0.006	34.688	0.000	0.000	0.000	0.000	0.000	0.000
216	X	279	HOH	0	-0.018	-0.030	44.074	0.000	0.000	0.000	0.000	0.000	0.000
217	X	281	HOH	0	-0.048	-0.039	33.412	0.002	0.002	0.000	0.000	0.000	0.000
218	X	282	HOH	0	-0.046	-0.055	40.340	0.000	0.000	0.000	0.000	0.000	0.000
219	X	283	HOH	0	-0.033	-0.044	34.808	-0.001	-0.001	0.000	0.000	0.000	0.000
220	X	284	HOH	0	-0.001	0.001	23.910	-0.003	-0.003	0.000	0.000	0.000	0.000
221	X	285	HOH	0	0.036	0.028	48.557	0.000	0.000	0.000	0.000	0.000	0.000
222	X	286	HOH	0	-0.004	-0.028	50.820	0.000	0.000	0.000	0.000	0.000	0.000
223	X	290	HOH	0	-0.035	-0.026	27.566	0.002	0.002	0.000	0.000	0.000	0.000
224	X	292	HOH	0	-0.022	-0.013	36.044	-0.001	-0.001	0.000	0.000	0.000	0.000
225	X	294	HOH	0	-0.056	-0.033	33.693	-0.002	-0.002	0.000	0.000	0.000	0.000
226	X	295	HOH	0	0.002	-0.015	30.168	-0.003	-0.003	0.000	0.000	0.000	0.000
227	X	296	HOH	0	0.029	0.022	26.464	0.001	0.001	0.000	0.000	0.000	0.000
228	X	298	HOH	0	-0.029	-0.020	27.338	-0.005	-0.005	0.000	0.000	0.000	0.000
229	X	299	HOH	0	-0.038	-0.040	33.899	-0.002	-0.002	0.000	0.000	0.000	0.000
230	X	300	HOH	0	0.005	-0.012	25.953	0.006	0.006	0.000	0.000	0.000	0.000
231	X	301	HOH	0	-0.063	-0.065	15.065	-0.004	-0.004	0.000	0.000	0.000	0.000
232	X	302	HOH	0	-0.023	-0.008	42.023	-0.001	-0.001	0.000	0.000	0.000	0.000
233	X	304	HOH	0	-0.053	-0.051	33.260	-0.002	-0.002	0.000	0.000	0.000	0.000
234	X	305	HOH	0	-0.019	-0.009	35.235	-0.001	-0.001	0.000	0.000	0.000	0.000
235	X	311	HOH	0	0.007	-0.014	42.164	0.000	0.000	0.000	0.000	0.000	0.000
236	X	313	HOH	0	0.017	0.016	37.439	-0.001	-0.001	0.000	0.000	0.000	0.000
237	X	314	HOH	0	-0.040	-0.036	28.318	-0.001	-0.001	0.000	0.000	0.000	0.000
238	X	315	HOH	0	0.004	0.008	48.930	0.000	0.000	0.000	0.000	0.000	0.000
239	X	317	HOH	0	-0.047	-0.034	28.408	-0.004	-0.004	0.000	0.000	0.000	0.000
240	X	319	HOH	0	-0.033	-0.022	48.560	0.000	0.000	0.000	0.000	0.000	0.000
241	X	320	HOH	0	-0.032	-0.024	44.312	-0.001	-0.001	0.000	0.000	0.000	0.000
242	X	321	HOH	0	0.042	0.024	47.015	0.001	0.001	0.000	0.000	0.000	0.000
243	X	323	HOH	0	-0.042	-0.042	46.050	0.001	0.001	0.000	0.000	0.000	0.000
244	X	324	HOH	0	-0.039	-0.038	47.685	0.001	0.001	0.000	0.000	0.000	0.000
245	X	325	HOH	0	-0.046	-0.041	36.520	-0.001	-0.001	0.000	0.000	0.000	0.000
246	X	326	HOH	0	-0.029	-0.033	17.735	-0.015	-0.015	0.000	0.000	0.000	0.000
247	X	327	HOH	0	-0.001	0.010	28.046	0.003	0.003	0.000	0.000	0.000	0.000
248	X	328	HOH	0	-0.026	-0.014	46.214	0.001	0.001	0.000	0.000	0.000	0.000
249	X	331	HOH	0	0.034	0.045	45.015	0.001	0.001	0.000	0.000	0.000	0.000
250	X	332	HOH	0	-0.028	-0.019	35.409	0.001	0.001	0.000	0.000	0.000	0.000
251	X	333	HOH	0	-0.007	-0.019	39.741	0.000	0.000	0.000	0.000	0.000	0.000
252	X	334	HOH	0	-0.026	-0.025	47.198	0.000	0.000	0.000	0.000	0.000	0.000
253	X	336	HOH	0	-0.057	-0.046	25.070	-0.006	-0.006	0.000	0.000	0.000	0.000
254	X	337	HOH	0	0.042	0.030	29.379	0.001	0.001	0.000	0.000	0.000	0.000
255	X	338	HOH	0	0.034	0.033	51.705	0.001	0.001	0.000	0.000	0.000	0.000
256	X	342	HOH	0	-0.008	-0.012	39.031	-0.001	-0.001	0.000	0.000	0.000	0.000
257	X	343	HOH	0	-0.044	-0.036	44.599	0.000	0.000	0.000	0.000	0.000	0.000
258	X	347	HOH	0	-0.035	-0.024	42.529	0.000	0.000	0.000	0.000	0.000	0.000
259	X	349	HOH	0	-0.035	-0.021	46.012	-0.001	-0.001	0.000	0.000	0.000	0.000
260	X	350	HOH	0	-0.068	-0.056	47.675	-0.001	-0.001	0.000	0.000	0.000	0.000
261	X	351	HOH	0	-0.011	-0.009	34.509	0.001	0.001	0.000	0.000	0.000	0.000
262	X	352	HOH	0	-0.025	-0.012	48.154	0.000	0.000	0.000	0.000	0.000	0.000
263	X	354	HOH	0	-0.053	-0.036	46.004	0.000	0.000	0.000	0.000	0.000	0.000
264	X	357	HOH	0	-0.010	-0.015	36.250	0.002	0.002	0.000	0.000	0.000	0.000
265	X	358	HOH	0	0.001	0.017	40.617	-0.001	-0.001	0.000	0.000	0.000	0.000
266	X	359	HOH	0	-0.041	-0.028	41.088	0.000	0.000	0.000	0.000	0.000	0.000
267	X	360	HOH	0	-0.034	-0.018	25.386	0.004	0.004	0.000	0.000	0.000	0.000
268	X	363	HOH	0	-0.058	-0.041	45.948	0.000	0.000	0.000	0.000	0.000	0.000
269	X	364	HOH	0	0.039	0.021	28.810	0.004	0.004	0.000	0.000	0.000	0.000
270	X	365	HOH	0	0.025	0.015	20.468	0.007	0.007	0.000	0.000	0.000	0.000
271	X	366	HOH	0	-0.030	-0.027	30.745	0.001	0.001	0.000	0.000	0.000	0.000
272	X	367	HOH	0	0.022	0.030	30.809	0.004	0.004	0.000	0.000	0.000	0.000
273	X	368	HOH	0	-0.046	-0.036	48.806	0.000	0.000	0.000	0.000	0.000	0.000
274	X	369	HOH	0	0.001	0.005	43.507	0.001	0.001	0.000	0.000	0.000	0.000
275	X	371	HOH	0	-0.040	-0.046	39.523	-0.001	-0.001	0.000	0.000	0.000	0.000
276	X	372	HOH	0	-0.021	-0.025	41.849	0.000	0.000	0.000	0.000	0.000	0.000
277	X	373	HOH	0	-0.043	-0.024	54.911	0.001	0.001	0.000	0.000	0.000	0.000
278	X	376	HOH	0	-0.027	-0.011	49.145	0.001	0.001	0.000	0.000	0.000	0.000
279	X	377	HOH	0	-0.015	-0.009	24.932	0.003	0.003	0.000	0.000	0.000	0.000
280	X	378	HOH	0	-0.043	-0.036	43.059	0.000	0.000	0.000	0.000	0.000	0.000
281	X	384	HOH	0	-0.053	-0.033	44.582	0.000	0.000	0.000	0.000	0.000	0.000
282	X	386	HOH	0	0.024	0.015	45.984	0.000	0.000	0.000	0.000	0.000	0.000
283	X	387	HOH	0	-0.001	0.003	9.036	-0.098	-0.098	0.000	0.000	0.000	0.000
284	X	391	HOH	0	-0.009	-0.026	44.233	0.000	0.000	0.000	0.000	0.000	0.000
285	X	393	HOH	0	-0.039	-0.030	42.476	0.000	0.000	0.000	0.000	0.000	0.000
286	X	397	HOH	0	0.032	0.027	40.528	0.000	0.000	0.000	0.000	0.000	0.000
287	X	398	HOH	0	-0.038	-0.026	38.652	0.000	0.000	0.000	0.000	0.000	0.000
288	X	405	HOH	0	-0.061	-0.052	36.417	-0.002	-0.002	0.000	0.000	0.000	0.000
289	X	407	HOH	0	-0.085	-0.082	42.137	0.001	0.001	0.000	0.000	0.000	0.000
290	X	408	HOH	0	-0.053	-0.053	36.743	-0.002	-0.002	0.000	0.000	0.000	0.000
291	X	410	HOH	0	0.039	0.024	46.515	-0.001	-0.001	0.000	0.000	0.000	0.000
292	X	414	HOH	0	-0.047	-0.037	42.790	0.000	0.000	0.000	0.000	0.000	0.000
293	X	415	HOH	0	-0.040	-0.027	33.101	-0.002	-0.002	0.000	0.000	0.000	0.000
294	X	419	HOH	0	-0.002	-0.008	38.527	0.000	0.000	0.000	0.000	0.000	0.000
295	X	420	HOH	0	-0.079	-0.055	33.456	-0.001	-0.001	0.000	0.000	0.000	0.000
296	X	421	HOH	0	-0.029	-0.032	45.232	0.001	0.001	0.000	0.000	0.000	0.000
297	X	425	HOH	0	-0.032	-0.022	32.061	0.000	0.000	0.000	0.000	0.000	0.000
298	X	428	HOH	0	0.000	-0.008	40.678	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:20:SER)