FMO DATABASE

FMODB ID: YQGM2

Calculation Name: 6WCF-A-Xray125

Preferred Name:

Target Type:

Ligand Name: 2-(n-morpholino)-ethanesulfonic acid

ligand 3-letter code: MES

PDB ID: 6WCF

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-05-27

Reference: A. Yamamoto, K. Kato, Y. Handa, Y. Kawashima, K. Fukuzawa et. Al., FMO Calculation for SARS Cov-2 related proteins. To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Other: Selected crystal waters in PDB.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	361
LigandCharge	MES=0
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2318742.512393
FMO2-HF: Nuclear repulsion	2239898.762323
FMO2-HF: Total energy	-78843.75007
FMO2-MP2: Total energy	-79066.952902

3D Structure

Snapshot

Ligand structure

MES

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.
-174.261	-162.136	81.062	-35.088	-58.100	0.034

Interactive mode: IFIE and PIEDA for fragment #167(A:201:MES )

Summations of interaction energy for fragment #167(A:201:MES )

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.
-174.261	-162.136	81.062	-35.088	-58.1	-0.034

Interaction energy analysis for fragmet #167(A:201:MES )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.034 / q_NPA : 0.024

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].
1	A	4	ASN	1	0.884	0.917	21.875	-0.752	-0.752	0.000	0.000	0.000	0.000
2	A	5	SER	0	0.080	0.035	22.940	0.072	0.072	0.000	0.000	0.000	0.000
3	A	6	PHE	0	0.049	0.041	17.416	-0.046	-0.046	0.000	0.000	0.000	0.000
4	A	7	SER	0	0.006	0.009	21.966	-0.037	-0.037	0.000	0.000	0.000	0.000
5	A	8	GLY	0	0.073	0.026	21.860	0.084	0.084	0.000	0.000	0.000	0.000
6	A	9	TYR	0	-0.075	-0.025	16.065	0.199	0.199	0.000	0.000	0.000	0.000
7	A	10	LEU	0	0.025	0.043	20.517	-0.220	-0.220	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.906	0.961	20.513	-1.382	-1.382	0.000	0.000	0.000	0.000
9	A	12	LEU	0	0.015	0.034	17.265	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	13	THR	0	0.028	0.017	20.343	-0.083	-0.083	0.000	0.000	0.000	0.000
11	A	14	ASP	-1	-0.829	-0.891	22.590	1.485	1.485	0.000	0.000	0.000	0.000
12	A	15	ASN	0	-0.058	-0.022	18.982	-0.193	-0.193	0.000	0.000	0.000	0.000
13	A	16	VAL	0	0.035	0.025	16.089	0.144	0.144	0.000	0.000	0.000	0.000
14	A	17	TYR	0	0.019	0.012	17.851	-0.231	-0.231	0.000	0.000	0.000	0.000
15	A	18	ILE	0	0.031	0.009	14.187	0.439	0.439	0.000	0.000	0.000	0.000
16	A	19	LYS	1	0.827	0.902	15.823	-2.034	-2.034	0.000	0.000	0.000	0.000
17	A	20	ASN	0	-0.021	0.029	15.113	0.092	0.092	0.000	0.000	0.000	0.000
18	A	21	ALA	0	0.009	-0.007	14.670	-0.441	-0.441	0.000	0.000	0.000	0.000
19	A	22	ASP	-1	-0.769	-0.840	12.399	1.653	1.653	0.000	0.000	0.000	0.000
20	A	23	ILE	0	0.042	0.011	8.927	-0.466	-0.466	0.000	0.000	0.000	0.000
21	A	24	VAL	0	-0.010	-0.008	11.399	-0.408	-0.408	0.000	0.000	0.000	0.000
22	A	25	GLU	-1	-0.793	-0.850	13.862	-0.211	-0.211	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.688	-0.781	15.146	1.447	1.447	0.000	0.000	0.000	0.000
24	A	27	ALA	0	0.026	0.011	14.705	-0.082	-0.082	0.000	0.000	0.000	0.000
25	A	28	LYS	1	0.816	0.911	16.820	0.228	0.228	0.000	0.000	0.000	0.000
26	A	29	LYS	1	0.851	0.938	19.256	-0.868	-0.868	0.000	0.000	0.000	0.000
27	A	30	VAL	0	-0.066	-0.014	19.444	-0.030	-0.030	0.000	0.000	0.000	0.000
28	A	31	LYS	1	0.847	0.969	19.669	0.399	0.399	0.000	0.000	0.000	0.000
29	A	32	PRO	0	-0.047	-0.016	16.821	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	33	THR	0	0.010	-0.007	19.202	-0.158	-0.158	0.000	0.000	0.000	0.000
31	A	34	VAL	0	0.004	-0.006	14.624	-0.231	-0.231	0.000	0.000	0.000	0.000
32	A	35	VAL	0	-0.031	0.000	11.418	0.326	0.326	0.000	0.000	0.000	0.000
33	A	36	VAL	0	0.035	0.014	8.219	-0.568	-0.568	0.000	0.000	0.000	0.000
34	A	37	ASN	0	-0.025	-0.026	4.759	0.014	0.152	-0.001	-0.006	-0.132	0.000
35	A	38	ALA	0	0.016	0.023	2.693	-2.063	-0.374	1.155	-0.923	-1.921	0.010
36	A	39	ALA	0	0.038	0.020	2.432	-22.639	-19.604	3.398	-2.698	-3.735	-0.042
37	A	40	ASN	0	-0.025	-0.033	2.021	-2.557	-0.712	6.695	-3.099	-5.440	0.006
38	A	41	VAL	0	0.016	0.006	3.766	2.151	2.446	0.007	-0.035	-0.267	0.000
39	A	42	TYR	0	0.019	0.002	7.004	1.237	1.237	0.000	0.000	0.000	0.000
40	A	43	LEU	0	-0.017	0.012	5.832	0.524	0.524	0.000	0.000	0.000	0.000
41	A	44	LYS	1	0.853	0.942	5.059	6.732	6.910	-0.001	-0.021	-0.156	0.000
42	A	45	HIS	0	0.035	0.019	2.722	-12.551	-10.732	0.590	-0.993	-1.416	-0.011
43	A	46	GLY	0	0.093	0.044	2.945	3.360	3.832	0.041	-0.078	-0.434	0.000
44	A	47	GLY	0	0.052	0.024	3.125	3.158	3.697	0.024	-0.131	-0.432	0.000
45	A	48	GLY	0	-0.042	0.022	2.890	-9.999	-8.324	0.270	-0.955	-0.992	-0.010
46	A	49	VAL	0	0.032	0.018	4.475	-1.406	-0.979	-0.001	-0.035	-0.391	0.000
47	A	50	ALA	0	0.022	0.017	2.497	-1.185	-0.532	1.229	-0.526	-1.356	-0.003
48	A	51	GLY	0	-0.015	-0.005	4.182	2.396	2.532	0.000	-0.031	-0.104	0.000
49	A	52	ALA	0	0.008	0.016	5.757	1.904	1.904	0.000	0.000	0.000	0.000
50	A	53	LEU	0	0.045	0.021	7.076	0.798	0.798	0.000	0.000	0.000	0.000
51	A	54	ASN	0	0.042	-0.003	7.454	1.052	1.052	0.000	0.000	0.000	0.000
52	A	55	LYS	1	0.944	0.988	9.221	3.651	3.651	0.000	0.000	0.000	0.000
53	A	56	ALA	0	-0.041	0.007	11.529	0.491	0.491	0.000	0.000	0.000	0.000
54	A	57	THR	0	-0.034	-0.009	12.011	0.320	0.320	0.000	0.000	0.000	0.000
55	A	58	ASN	0	-0.028	-0.014	14.208	0.211	0.211	0.000	0.000	0.000	0.000
56	A	59	ASN	0	0.003	0.019	11.040	-0.564	-0.564	0.000	0.000	0.000	0.000
57	A	60	ALA	0	0.051	0.044	12.670	-0.151	-0.151	0.000	0.000	0.000	0.000
58	A	61	MET	0	0.012	0.022	8.695	-0.496	-0.496	0.000	0.000	0.000	0.000
59	A	62	GLN	0	-0.010	-0.003	6.965	-1.730	-1.730	0.000	0.000	0.000	0.000
60	A	63	VAL	0	0.017	0.020	9.944	0.018	0.018	0.000	0.000	0.000	0.000
61	A	64	GLU	-1	-0.717	-0.835	13.253	-2.106	-2.106	0.000	0.000	0.000	0.000
62	A	65	SER	0	0.015	0.003	9.122	-0.053	-0.053	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.712	-0.797	10.549	-5.302	-5.302	0.000	0.000	0.000	0.000
64	A	67	ASP	-1	-0.779	-0.824	12.513	-1.783	-1.783	0.000	0.000	0.000	0.000
65	A	68	TYR	0	0.019	0.013	12.446	0.276	0.276	0.000	0.000	0.000	0.000
66	A	69	ILE	0	-0.049	-0.014	10.286	0.183	0.183	0.000	0.000	0.000	0.000
67	A	70	ALA	0	0.024	0.024	14.011	0.252	0.252	0.000	0.000	0.000	0.000
68	A	71	THR	0	-0.032	0.020	17.213	0.284	0.284	0.000	0.000	0.000	0.000
69	A	72	ASN	0	0.024	0.039	15.913	0.132	0.132	0.000	0.000	0.000	0.000
70	A	73	GLY	0	0.063	0.055	15.617	0.184	0.184	0.000	0.000	0.000	0.000
71	A	74	PRO	0	-0.019	-0.008	11.476	-0.117	-0.117	0.000	0.000	0.000	0.000
72	A	75	LEU	0	0.019	0.031	8.439	0.536	0.536	0.000	0.000	0.000	0.000
73	A	76	LYS	1	0.935	0.973	11.470	0.485	0.485	0.000	0.000	0.000	0.000
74	A	77	VAL	0	0.016	0.012	8.378	0.011	0.011	0.000	0.000	0.000	0.000
75	A	78	GLY	0	0.046	0.025	9.215	0.211	0.211	0.000	0.000	0.000	0.000
76	A	79	GLY	0	-0.030	0.020	10.581	0.249	0.249	0.000	0.000	0.000	0.000
77	A	80	SER	0	-0.052	-0.036	10.148	0.117	0.117	0.000	0.000	0.000	0.000
78	A	81	CYS	0	-0.027	0.023	11.641	-0.268	-0.268	0.000	0.000	0.000	0.000
79	A	82	VAL	0	0.019	0.018	12.551	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	83	LEU	0	0.006	0.032	11.505	-0.125	-0.125	0.000	0.000	0.000	0.000
81	A	84	SER	0	0.049	0.029	14.949	0.410	0.410	0.000	0.000	0.000	0.000
82	A	85	GLY	0	-0.008	0.001	14.348	-0.340	-0.340	0.000	0.000	0.000	0.000
83	A	86	HIS	0	-0.024	-0.012	13.927	0.188	0.188	0.000	0.000	0.000	0.000
84	A	87	ASN	0	-0.009	-0.032	16.797	0.078	0.078	0.000	0.000	0.000	0.000
85	A	88	LEU	0	-0.010	0.004	12.498	0.231	0.231	0.000	0.000	0.000	0.000
86	A	89	ALA	0	0.048	0.016	15.648	0.302	0.302	0.000	0.000	0.000	0.000
87	A	90	LYS	1	0.842	0.943	17.572	-0.132	-0.132	0.000	0.000	0.000	0.000
88	A	91	HIS	0	0.011	0.000	16.653	-0.059	-0.059	0.000	0.000	0.000	0.000
89	A	92	CYS	0	-0.017	0.005	9.967	0.271	0.271	0.000	0.000	0.000	0.000
90	A	93	LEU	0	-0.019	0.011	11.950	-0.308	-0.308	0.000	0.000	0.000	0.000
91	A	94	HIS	0	0.023	-0.005	7.835	-0.736	-0.736	0.000	0.000	0.000	0.000
92	A	95	VAL	0	0.019	0.001	7.539	0.001	0.001	0.000	0.000	0.000	0.000
93	A	96	VAL	0	-0.036	0.000	5.172	0.299	0.299	0.000	0.000	0.000	0.000
94	A	97	GLY	0	0.046	0.020	4.500	-0.540	-0.403	-0.001	-0.014	-0.123	0.000
95	A	98	PRO	0	-0.007	0.009	5.393	-3.212	-3.170	-0.001	-0.003	-0.038	0.000
96	A	99	ASN	0	0.021	0.029	5.426	6.631	6.631	0.000	0.000	0.000	0.000
97	A	100	VAL	0	0.023	0.010	6.176	-1.460	-1.460	0.000	0.000	0.000	0.000
98	A	101	ASN	0	0.027	0.010	7.838	-0.406	-0.406	0.000	0.000	0.000	0.000
99	A	102	LYS	1	0.827	0.933	7.008	4.650	4.650	0.000	0.000	0.000	0.000
100	A	103	GLY	0	0.048	0.033	10.424	-0.387	-0.387	0.000	0.000	0.000	0.000
101	A	104	GLU	-1	-0.797	-0.858	8.273	-1.984	-1.984	0.000	0.000	0.000	0.000
102	A	105	ASP	-1	-0.761	-0.860	11.340	3.099	3.099	0.000	0.000	0.000	0.000
103	A	106	ILE	0	0.087	0.022	9.443	0.615	0.615	0.000	0.000	0.000	0.000
104	A	107	GLN	0	-0.014	-0.001	11.520	0.683	0.683	0.000	0.000	0.000	0.000
105	A	108	LEU	0	-0.030	-0.009	10.659	-0.094	-0.094	0.000	0.000	0.000	0.000
106	A	109	LEU	0	-0.027	-0.008	6.680	0.343	0.343	0.000	0.000	0.000	0.000
107	A	110	LYS	1	0.915	0.959	9.611	-2.046	-2.046	0.000	0.000	0.000	0.000
108	A	111	SER	0	0.028	0.003	12.477	-0.023	-0.023	0.000	0.000	0.000	0.000
109	A	112	ALA	0	-0.009	0.011	7.830	-0.411	-0.411	0.000	0.000	0.000	0.000
110	A	113	TYR	0	0.044	-0.004	8.474	-0.115	-0.115	0.000	0.000	0.000	0.000
111	A	114	GLU	-1	-0.778	-0.848	11.394	1.622	1.622	0.000	0.000	0.000	0.000
112	A	115	ASN	0	-0.062	-0.026	11.163	-1.009	-1.009	0.000	0.000	0.000	0.000
113	A	116	PHE	0	0.039	0.007	9.057	-0.336	-0.336	0.000	0.000	0.000	0.000
114	A	117	ASN	0	0.043	0.009	14.391	-0.135	-0.135	0.000	0.000	0.000	0.000
115	A	118	GLN	0	-0.015	0.028	17.295	-0.266	-0.266	0.000	0.000	0.000	0.000
116	A	119	HIS	0	0.016	0.039	16.317	-0.258	-0.258	0.000	0.000	0.000	0.000
117	A	120	GLU	-1	-0.746	-0.821	19.169	1.345	1.345	0.000	0.000	0.000	0.000
118	A	121	VAL	0	-0.042	-0.018	19.688	0.134	0.134	0.000	0.000	0.000	0.000
119	A	122	LEU	0	-0.026	0.032	13.787	-0.215	-0.215	0.000	0.000	0.000	0.000
120	A	123	LEU	0	-0.017	0.017	13.164	0.146	0.146	0.000	0.000	0.000	0.000
121	A	124	ALA	0	0.005	-0.015	10.153	-0.374	-0.374	0.000	0.000	0.000	0.000
122	A	125	PRO	0	-0.016	0.000	5.818	-0.577	-0.577	0.000	0.000	0.000	0.000
123	A	126	LEU	0	0.058	0.031	7.051	0.024	0.024	0.000	0.000	0.000	0.000
124	A	127	LEU	0	-0.011	0.011	4.062	6.814	7.174	0.002	-0.080	-0.283	0.000
125	A	128	SER	0	0.017	-0.016	2.381	-7.573	-6.512	3.645	-1.947	-2.759	0.020
126	A	129	ALA	0	0.024	0.024	3.271	-4.172	-5.969	0.574	2.491	-1.268	0.001
127	A	130	GLY	0	0.032	0.038	2.072	-13.512	-14.487	4.938	-1.597	-2.366	0.019
128	A	131	ILE	0	-0.053	-0.040	2.406	-5.660	-5.433	2.886	0.906	-4.019	-0.002
129	A	132	PHE	0	-0.056	-0.015	2.339	-26.451	-20.902	10.935	-4.647	-11.837	-0.022
130	A	133	GLY	0	0.057	0.030	3.864	-4.014	-3.738	0.021	-0.028	-0.269	0.001
131	A	134	ALA	0	0.018	0.038	5.395	-2.554	-2.554	0.000	0.000	0.000	0.000
132	A	135	ASP	-1	-0.722	-0.803	6.975	7.669	7.669	0.000	0.000	0.000	0.000
133	A	136	PRO	0	-0.012	-0.025	8.314	0.626	0.626	0.000	0.000	0.000	0.000
134	A	137	ILE	0	0.010	-0.009	9.217	-0.225	-0.225	0.000	0.000	0.000	0.000
135	A	138	HIS	0	0.002	0.006	10.901	-0.513	-0.513	0.000	0.000	0.000	0.000
136	A	139	SER	0	0.003	-0.016	6.954	-1.279	-1.279	0.000	0.000	0.000	0.000
137	A	140	LEU	0	-0.019	-0.006	10.046	-0.338	-0.338	0.000	0.000	0.000	0.000
138	A	141	ARG	1	0.878	0.923	12.593	-3.854	-3.854	0.000	0.000	0.000	0.000
139	A	142	VAL	0	0.007	0.013	11.608	-0.474	-0.474	0.000	0.000	0.000	0.000
140	A	143	CYS	0	-0.045	0.004	11.493	-0.708	-0.708	0.000	0.000	0.000	0.000
141	A	144	VAL	0	0.007	0.003	13.222	-0.597	-0.597	0.000	0.000	0.000	0.000
142	A	145	ASP	-1	-0.744	-0.814	16.610	2.556	2.556	0.000	0.000	0.000	0.000
143	A	146	THR	0	-0.102	-0.011	14.494	-0.437	-0.437	0.000	0.000	0.000	0.000
144	A	147	VAL	0	-0.011	0.018	13.697	-0.275	-0.275	0.000	0.000	0.000	0.000
145	A	148	ARG	1	0.852	0.937	16.701	-2.200	-2.200	0.000	0.000	0.000	0.000
146	A	149	THR	0	0.011	0.044	18.175	-0.111	-0.111	0.000	0.000	0.000	0.000
147	A	150	ASN	0	-0.039	0.004	19.092	0.246	0.246	0.000	0.000	0.000	0.000
148	A	151	VAL	0	0.026	0.011	13.286	-0.083	-0.083	0.000	0.000	0.000	0.000
149	A	152	TYR	0	-0.017	-0.008	15.929	-0.048	-0.048	0.000	0.000	0.000	0.000
150	A	153	LEU	0	0.025	0.001	10.776	0.146	0.146	0.000	0.000	0.000	0.000
151	A	154	ALA	0	-0.003	0.002	11.685	-0.554	-0.554	0.000	0.000	0.000	0.000
152	A	155	VAL	0	0.000	0.014	10.335	1.280	1.280	0.000	0.000	0.000	0.000
153	A	156	PHE	0	-0.012	-0.009	10.821	-0.874	-0.874	0.000	0.000	0.000	0.000
154	A	157	ASP	-1	-0.755	-0.846	11.840	3.112	3.112	0.000	0.000	0.000	0.000
155	A	158	LYS	1	0.887	0.930	13.423	-1.724	-1.724	0.000	0.000	0.000	0.000
156	A	159	ASN	0	-0.006	0.004	16.119	-0.248	-0.248	0.000	0.000	0.000	0.000
157	A	160	LEU	0	0.012	0.019	10.146	0.028	0.028	0.000	0.000	0.000	0.000
158	A	161	TYR	0	0.004	-0.017	14.433	0.084	0.084	0.000	0.000	0.000	0.000
159	A	162	ASP	-1	-0.747	-0.847	15.718	2.123	2.123	0.000	0.000	0.000	0.000
160	A	163	LYS	1	0.901	0.949	15.674	-3.668	-3.668	0.000	0.000	0.000	0.000
161	A	164	LEU	0	-0.023	-0.002	12.181	-0.014	-0.014	0.000	0.000	0.000	0.000
162	A	165	VAL	0	0.053	0.025	16.731	-0.140	-0.140	0.000	0.000	0.000	0.000
163	A	166	SER	0	-0.040	-0.018	19.892	-0.241	-0.241	0.000	0.000	0.000	0.000
164	A	167	SER	0	-0.059	-0.022	18.417	-0.168	-0.168	0.000	0.000	0.000	0.000
165	A	168	PHE	0	-0.068	-0.017	16.093	0.044	0.044	0.000	0.000	0.000	0.000
166	A	169	LEU	-1	-0.890	-0.893	20.862	2.116	2.116	0.000	0.000	0.000	0.000
168	A	202	MES	0	0.088	0.084	7.119	-1.705	-1.705	0.000	0.000	0.000	0.000
169	A	301	HOH	0	-0.033	-0.031	25.568	-0.020	-0.020	0.000	0.000	0.000	0.000
170	A	302	HOH	0	-0.008	-0.016	24.278	-0.031	-0.031	0.000	0.000	0.000	0.000
171	A	303	HOH	0	-0.005	-0.014	10.241	0.344	0.344	0.000	0.000	0.000	0.000
172	A	304	HOH	0	-0.003	-0.014	12.611	0.012	0.012	0.000	0.000	0.000	0.000
173	A	305	HOH	0	-0.029	-0.034	17.003	0.099	0.099	0.000	0.000	0.000	0.000
174	A	306	HOH	0	-0.044	-0.030	24.410	-0.070	-0.070	0.000	0.000	0.000	0.000
175	A	307	HOH	0	-0.050	-0.040	13.780	-0.053	-0.053	0.000	0.000	0.000	0.000
176	A	308	HOH	0	-0.033	-0.040	14.675	-0.083	-0.083	0.000	0.000	0.000	0.000
177	A	309	HOH	0	-0.033	-0.024	11.432	-0.244	-0.244	0.000	0.000	0.000	0.000
178	A	310	HOH	0	-0.004	0.005	24.275	0.053	0.053	0.000	0.000	0.000	0.000
179	A	311	HOH	0	-0.006	-0.015	2.015	-9.055	-9.964	4.738	-1.871	-1.959	0.018
180	A	312	HOH	0	-0.037	-0.041	19.283	0.012	0.012	0.000	0.000	0.000	0.000
181	A	313	HOH	0	-0.017	-0.027	13.028	0.030	0.030	0.000	0.000	0.000	0.000
182	A	314	HOH	0	-0.063	-0.047	16.149	-0.132	-0.132	0.000	0.000	0.000	0.000
183	A	315	HOH	0	-0.055	-0.050	18.488	0.002	0.002	0.000	0.000	0.000	0.000
184	A	316	HOH	0	-0.030	-0.021	12.000	-0.028	-0.028	0.000	0.000	0.000	0.000
185	A	317	HOH	0	-0.017	-0.027	5.844	-1.680	-1.680	0.000	0.000	0.000	0.000
186	A	318	HOH	0	-0.003	0.001	22.470	0.011	0.011	0.000	0.000	0.000	0.000
187	A	319	HOH	0	-0.010	-0.012	19.037	-0.023	-0.023	0.000	0.000	0.000	0.000
188	A	320	HOH	0	-0.012	-0.009	23.202	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	321	HOH	0	-0.037	-0.032	18.183	-0.111	-0.111	0.000	0.000	0.000	0.000
190	A	322	HOH	0	-0.014	-0.012	11.635	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	323	HOH	0	0.002	-0.006	16.435	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	324	HOH	0	-0.028	-0.032	21.745	0.065	0.065	0.000	0.000	0.000	0.000
193	A	325	HOH	0	-0.005	-0.013	16.041	0.087	0.087	0.000	0.000	0.000	0.000
194	A	326	HOH	0	-0.042	-0.027	15.216	0.109	0.109	0.000	0.000	0.000	0.000
195	A	327	HOH	0	-0.010	-0.007	21.686	0.041	0.041	0.000	0.000	0.000	0.000
196	A	328	HOH	0	-0.052	-0.045	15.210	-0.173	-0.173	0.000	0.000	0.000	0.000
197	A	329	HOH	0	0.001	-0.008	19.810	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	330	HOH	0	-0.012	-0.017	15.770	0.092	0.092	0.000	0.000	0.000	0.000
199	A	331	HOH	0	-0.008	-0.020	9.459	0.279	0.279	0.000	0.000	0.000	0.000
200	A	332	HOH	0	-0.031	-0.034	20.184	0.052	0.052	0.000	0.000	0.000	0.000
201	A	333	HOH	0	-0.056	-0.050	6.904	0.167	0.167	0.000	0.000	0.000	0.000
202	A	334	HOH	0	0.003	0.007	22.334	0.040	0.040	0.000	0.000	0.000	0.000
203	A	335	HOH	0	-0.025	-0.022	23.245	0.034	0.034	0.000	0.000	0.000	0.000
204	A	336	HOH	0	-0.005	-0.015	17.350	0.093	0.093	0.000	0.000	0.000	0.000
205	A	337	HOH	0	0.003	-0.019	6.381	0.524	0.524	0.000	0.000	0.000	0.000
206	A	338	HOH	0	-0.008	-0.021	20.058	-0.014	-0.014	0.000	0.000	0.000	0.000
207	A	339	HOH	0	0.002	0.000	23.656	-0.012	-0.012	0.000	0.000	0.000	0.000
208	A	340	HOH	0	-0.013	-0.016	18.603	-0.045	-0.045	0.000	0.000	0.000	0.000
209	A	341	HOH	0	-0.065	-0.051	20.863	-0.057	-0.057	0.000	0.000	0.000	0.000
210	A	342	HOH	0	-0.058	-0.039	21.641	-0.046	-0.046	0.000	0.000	0.000	0.000
211	A	343	HOH	0	-0.004	-0.003	14.196	0.008	0.008	0.000	0.000	0.000	0.000
212	A	344	HOH	0	0.021	0.007	20.108	0.075	0.075	0.000	0.000	0.000	0.000
213	A	345	HOH	0	-0.031	-0.030	20.438	-0.098	-0.098	0.000	0.000	0.000	0.000
214	A	346	HOH	0	-0.026	-0.020	19.511	0.054	0.054	0.000	0.000	0.000	0.000
215	A	347	HOH	0	-0.009	-0.014	19.280	-0.049	-0.049	0.000	0.000	0.000	0.000
216	A	348	HOH	0	0.001	-0.014	14.949	0.006	0.006	0.000	0.000	0.000	0.000
217	A	349	HOH	0	-0.022	-0.009	16.985	0.130	0.130	0.000	0.000	0.000	0.000
218	A	350	HOH	0	0.030	0.014	1.836	-11.647	-15.728	12.611	-4.742	-3.788	-0.043
219	A	351	HOH	0	-0.024	-0.046	19.836	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	352	HOH	0	-0.002	-0.020	19.838	-0.039	-0.039	0.000	0.000	0.000	0.000
221	A	353	HOH	0	-0.001	-0.005	9.361	0.326	0.326	0.000	0.000	0.000	0.000
222	A	354	HOH	0	0.008	0.007	17.632	0.078	0.078	0.000	0.000	0.000	0.000
223	A	355	HOH	0	-0.022	-0.029	16.957	0.081	0.081	0.000	0.000	0.000	0.000
224	A	356	HOH	0	-0.022	-0.018	15.903	0.076	0.076	0.000	0.000	0.000	0.000
225	A	357	HOH	0	-0.023	-0.016	14.090	-0.126	-0.126	0.000	0.000	0.000	0.000
226	A	358	HOH	0	0.000	0.007	19.367	-0.017	-0.017	0.000	0.000	0.000	0.000
227	A	359	HOH	0	-0.002	-0.005	24.021	-0.021	-0.021	0.000	0.000	0.000	0.000
228	A	360	HOH	0	0.022	0.006	10.763	0.504	0.504	0.000	0.000	0.000	0.000
229	A	361	HOH	0	0.008	-0.001	2.247	-17.263	-14.906	3.985	-3.118	-3.224	-0.017
230	A	362	HOH	0	-0.035	-0.032	5.848	-1.962	-1.962	0.000	0.000	0.000	0.000
231	A	363	HOH	0	-0.024	-0.023	11.807	-0.052	-0.052	0.000	0.000	0.000	0.000
232	A	364	HOH	0	-0.028	-0.039	22.858	0.042	0.042	0.000	0.000	0.000	0.000
233	A	365	HOH	0	-0.012	-0.014	16.396	0.047	0.047	0.000	0.000	0.000	0.000
234	A	366	HOH	0	-0.051	-0.044	18.429	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	367	HOH	0	-0.020	-0.015	7.071	0.611	0.611	0.000	0.000	0.000	0.000
236	A	368	HOH	0	0.016	0.004	20.858	-0.045	-0.045	0.000	0.000	0.000	0.000
237	A	369	HOH	0	-0.008	-0.028	12.214	-0.242	-0.242	0.000	0.000	0.000	0.000
238	A	370	HOH	0	-0.044	-0.037	14.604	-0.053	-0.053	0.000	0.000	0.000	0.000
239	A	371	HOH	0	-0.037	-0.032	13.871	0.150	0.150	0.000	0.000	0.000	0.000
240	A	372	HOH	0	-0.029	-0.020	5.560	-1.900	-1.900	0.000	0.000	0.000	0.000
241	A	373	HOH	0	-0.029	-0.021	7.872	-0.815	-0.815	0.000	0.000	0.000	0.000
242	A	374	HOH	0	-0.009	-0.031	18.952	-0.057	-0.057	0.000	0.000	0.000	0.000
243	A	375	HOH	0	-0.022	-0.026	18.534	0.019	0.019	0.000	0.000	0.000	0.000
244	A	376	HOH	0	-0.027	-0.026	18.046	-0.075	-0.075	0.000	0.000	0.000	0.000
245	A	377	HOH	0	0.011	0.003	13.070	-0.241	-0.241	0.000	0.000	0.000	0.000
246	A	378	HOH	0	-0.037	-0.031	15.430	-0.021	-0.021	0.000	0.000	0.000	0.000
247	A	379	HOH	0	-0.052	-0.036	17.210	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	380	HOH	0	-0.031	-0.027	15.293	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	381	HOH	0	-0.036	-0.028	21.400	-0.041	-0.041	0.000	0.000	0.000	0.000
250	A	382	HOH	0	-0.003	-0.015	13.142	-0.264	-0.264	0.000	0.000	0.000	0.000
251	A	383	HOH	0	-0.049	-0.047	18.848	-0.078	-0.078	0.000	0.000	0.000	0.000
252	A	384	HOH	0	-0.048	-0.039	15.573	0.080	0.080	0.000	0.000	0.000	0.000
253	A	385	HOH	0	0.007	-0.001	21.902	0.056	0.056	0.000	0.000	0.000	0.000
254	A	386	HOH	0	-0.032	-0.029	17.026	0.020	0.020	0.000	0.000	0.000	0.000
255	A	387	HOH	0	0.003	-0.006	6.275	0.189	0.189	0.000	0.000	0.000	0.000
256	A	388	HOH	0	-0.030	-0.023	20.902	0.049	0.049	0.000	0.000	0.000	0.000
257	A	389	HOH	0	-0.007	-0.007	13.363	0.011	0.011	0.000	0.000	0.000	0.000
258	A	390	HOH	0	-0.034	-0.033	24.058	0.029	0.029	0.000	0.000	0.000	0.000
259	A	391	HOH	0	-0.017	-0.012	8.285	0.272	0.272	0.000	0.000	0.000	0.000
260	A	392	HOH	0	-0.044	-0.044	19.938	0.006	0.006	0.000	0.000	0.000	0.000
261	A	393	HOH	0	-0.018	-0.016	18.570	0.076	0.076	0.000	0.000	0.000	0.000
262	A	394	HOH	0	-0.013	-0.009	13.642	0.117	0.117	0.000	0.000	0.000	0.000
263	A	395	HOH	0	0.010	0.003	14.664	-0.173	-0.173	0.000	0.000	0.000	0.000
264	A	396	HOH	0	-0.060	-0.041	28.985	-0.044	-0.044	0.000	0.000	0.000	0.000
265	A	397	HOH	0	0.007	-0.001	12.740	-0.199	-0.199	0.000	0.000	0.000	0.000
266	A	398	HOH	0	-0.017	-0.025	22.425	-0.016	-0.016	0.000	0.000	0.000	0.000
267	A	399	HOH	0	-0.003	-0.005	21.523	0.069	0.069	0.000	0.000	0.000	0.000
268	A	400	HOH	0	-0.024	-0.021	1.824	-4.976	-8.771	8.654	-2.757	-2.102	0.026
269	A	401	HOH	0	0.016	-0.001	16.653	0.132	0.132	0.000	0.000	0.000	0.000
270	A	402	HOH	0	0.012	0.003	7.770	-0.269	-0.269	0.000	0.000	0.000	0.000
271	A	403	HOH	0	-0.010	-0.016	20.119	-0.072	-0.072	0.000	0.000	0.000	0.000
272	A	404	HOH	0	-0.012	-0.024	12.436	0.173	0.173	0.000	0.000	0.000	0.000
273	A	405	HOH	0	-0.041	-0.031	8.229	-0.662	-0.662	0.000	0.000	0.000	0.000
274	A	406	HOH	0	-0.008	-0.019	19.916	0.003	0.003	0.000	0.000	0.000	0.000
275	A	407	HOH	0	0.020	0.014	15.538	-0.050	-0.050	0.000	0.000	0.000	0.000
276	A	408	HOH	0	-0.007	-0.005	19.719	-0.046	-0.046	0.000	0.000	0.000	0.000
277	A	409	HOH	0	-0.004	-0.011	26.714	0.022	0.022	0.000	0.000	0.000	0.000
278	A	410	HOH	0	-0.013	-0.014	17.174	-0.017	-0.017	0.000	0.000	0.000	0.000
279	A	411	HOH	0	0.051	0.028	14.141	0.009	0.009	0.000	0.000	0.000	0.000
280	A	412	HOH	0	-0.019	-0.037	24.747	0.053	0.053	0.000	0.000	0.000	0.000
281	A	413	HOH	0	-0.032	-0.026	15.355	0.050	0.050	0.000	0.000	0.000	0.000
282	A	414	HOH	0	-0.019	-0.021	8.175	0.863	0.863	0.000	0.000	0.000	0.000
283	A	415	HOH	0	-0.012	-0.009	21.425	-0.028	-0.028	0.000	0.000	0.000	0.000
284	A	416	HOH	0	-0.007	-0.017	22.162	0.018	0.018	0.000	0.000	0.000	0.000
285	A	417	HOH	0	0.027	0.001	17.461	0.080	0.080	0.000	0.000	0.000	0.000
286	A	418	HOH	0	0.019	0.006	12.808	-0.237	-0.237	0.000	0.000	0.000	0.000
287	A	419	HOH	0	-0.015	-0.033	2.433	-6.030	-4.070	0.817	-1.403	-1.374	-0.016
288	A	420	HOH	0	0.018	-0.005	16.608	-0.016	-0.016	0.000	0.000	0.000	0.000
289	A	421	HOH	0	-0.011	-0.019	15.513	0.124	0.124	0.000	0.000	0.000	0.000
290	A	422	HOH	0	-0.020	-0.025	21.539	-0.047	-0.047	0.000	0.000	0.000	0.000
291	A	423	HOH	0	-0.020	-0.020	6.499	0.812	0.812	0.000	0.000	0.000	0.000
292	A	424	HOH	0	0.011	0.011	6.652	-0.530	-0.530	0.000	0.000	0.000	0.000
293	A	426	HOH	0	0.000	0.002	6.335	-0.163	-0.163	0.000	0.000	0.000	0.000
294	A	427	HOH	0	0.011	0.008	14.992	0.169	0.169	0.000	0.000	0.000	0.000
295	A	428	HOH	0	-0.002	-0.030	1.717	-19.249	-25.266	12.370	-3.870	-2.483	0.045
296	A	429	HOH	0	-0.010	-0.011	2.766	0.336	2.323	0.166	-1.119	-1.033	-0.001
297	A	430	HOH	0	-0.004	-0.014	13.132	0.191	0.191	0.000	0.000	0.000	0.000
298	A	431	HOH	0	0.011	0.001	11.675	0.159	0.159	0.000	0.000	0.000	0.000
299	A	432	HOH	0	-0.037	-0.030	11.020	-0.307	-0.307	0.000	0.000	0.000	0.000
300	A	433	HOH	0	-0.024	-0.029	9.116	-0.676	-0.676	0.000	0.000	0.000	0.000
301	A	434	HOH	0	0.029	0.003	10.441	0.423	0.423	0.000	0.000	0.000	0.000
302	A	435	HOH	0	0.007	0.011	15.175	0.155	0.155	0.000	0.000	0.000	0.000
303	A	436	HOH	0	-0.011	-0.010	15.981	-0.135	-0.135	0.000	0.000	0.000	0.000
304	A	437	HOH	0	0.015	-0.014	5.525	-1.847	-1.847	0.000	0.000	0.000	0.000
305	A	438	HOH	0	-0.001	-0.017	13.734	-0.065	-0.065	0.000	0.000	0.000	0.000
306	A	439	HOH	0	0.032	0.018	16.171	-0.059	-0.059	0.000	0.000	0.000	0.000
307	A	440	HOH	0	-0.005	-0.001	19.610	-0.068	-0.068	0.000	0.000	0.000	0.000
308	A	441	HOH	0	-0.012	-0.017	23.566	0.046	0.046	0.000	0.000	0.000	0.000
309	A	442	HOH	0	0.000	0.003	20.910	-0.065	-0.065	0.000	0.000	0.000	0.000
310	A	443	HOH	0	-0.009	-0.004	15.181	-0.085	-0.085	0.000	0.000	0.000	0.000
311	A	444	HOH	0	0.004	-0.007	14.805	-0.148	-0.148	0.000	0.000	0.000	0.000
312	A	445	HOH	0	-0.032	-0.033	16.004	0.071	0.071	0.000	0.000	0.000	0.000
313	A	446	HOH	0	-0.035	-0.035	14.383	-0.205	-0.205	0.000	0.000	0.000	0.000
314	A	447	HOH	0	-0.015	-0.010	17.349	0.016	0.016	0.000	0.000	0.000	0.000
315	A	448	HOH	0	-0.015	-0.022	3.526	-3.330	-2.786	0.017	-0.299	-0.262	-0.002
316	A	449	HOH	0	0.001	-0.009	5.078	-1.141	-1.141	0.000	0.000	0.000	0.000
317	A	450	HOH	0	0.010	0.005	22.481	-0.034	-0.034	0.000	0.000	0.000	0.000
318	A	451	HOH	0	0.012	0.009	7.052	0.024	0.024	0.000	0.000	0.000	0.000
319	A	453	HOH	0	0.017	0.006	12.255	-0.222	-0.222	0.000	0.000	0.000	0.000
320	A	454	HOH	0	0.003	-0.009	2.581	-3.911	-2.592	0.829	-0.907	-1.241	-0.008
321	A	455	HOH	0	0.024	0.018	25.505	0.016	0.016	0.000	0.000	0.000	0.000
322	A	456	HOH	0	-0.010	-0.018	12.789	0.152	0.152	0.000	0.000	0.000	0.000
323	A	457	HOH	0	-0.020	-0.024	2.405	-0.572	0.218	0.470	-0.504	-0.756	-0.003
324	A	458	HOH	0	0.016	0.003	21.665	0.030	0.030	0.000	0.000	0.000	0.000
325	A	459	HOH	0	-0.003	-0.009	21.430	-0.039	-0.039	0.000	0.000	0.000	0.000
326	A	460	HOH	0	0.012	0.011	14.151	0.156	0.156	0.000	0.000	0.000	0.000
327	A	461	HOH	0	0.010	0.008	22.949	0.059	0.059	0.000	0.000	0.000	0.000
328	A	462	HOH	0	0.005	0.002	14.901	0.208	0.208	0.000	0.000	0.000	0.000
329	A	463	HOH	0	-0.003	-0.006	21.159	0.008	0.008	0.000	0.000	0.000	0.000
330	A	464	HOH	0	-0.033	-0.031	8.980	-0.218	-0.218	0.000	0.000	0.000	0.000
331	A	465	HOH	0	-0.002	-0.011	13.905	-0.048	-0.048	0.000	0.000	0.000	0.000
332	A	466	HOH	0	-0.017	-0.009	5.204	-2.301	-2.301	0.000	0.000	0.000	0.000
333	A	467	HOH	0	-0.008	-0.009	4.178	-3.409	-3.321	0.000	-0.038	-0.050	0.000
334	A	468	HOH	0	-0.021	-0.019	10.408	0.317	0.317	0.000	0.000	0.000	0.000
335	A	469	HOH	0	0.014	0.017	16.550	0.063	0.063	0.000	0.000	0.000	0.000
336	A	470	HOH	0	-0.040	-0.029	15.577	-0.024	-0.024	0.000	0.000	0.000	0.000
337	A	471	HOH	0	-0.026	-0.021	15.992	0.010	0.010	0.000	0.000	0.000	0.000
338	A	472	HOH	0	-0.028	-0.030	16.870	0.040	0.040	0.000	0.000	0.000	0.000
339	A	473	HOH	0	0.004	0.001	25.961	-0.017	-0.017	0.000	0.000	0.000	0.000
340	A	474	HOH	0	0.024	0.012	11.593	0.177	0.177	0.000	0.000	0.000	0.000
341	A	475	HOH	0	-0.002	-0.011	11.679	-0.065	-0.065	0.000	0.000	0.000	0.000
342	A	477	HOH	0	-0.035	-0.027	9.908	0.160	0.160	0.000	0.000	0.000	0.000
343	A	478	HOH	0	0.005	-0.002	18.871	0.077	0.077	0.000	0.000	0.000	0.000
344	A	479	HOH	0	0.004	-0.001	12.604	-0.302	-0.302	0.000	0.000	0.000	0.000
345	A	480	HOH	0	-0.009	-0.006	24.912	-0.024	-0.024	0.000	0.000	0.000	0.000
346	A	481	HOH	0	0.025	0.014	4.897	-1.006	-1.006	0.000	0.000	0.000	0.000
347	A	482	HOH	0	-0.021	-0.015	24.302	-0.034	-0.034	0.000	0.000	0.000	0.000
348	A	483	HOH	0	0.010	0.006	19.757	-0.010	-0.010	0.000	0.000	0.000	0.000
349	A	484	HOH	0	-0.005	-0.013	24.530	-0.019	-0.019	0.000	0.000	0.000	0.000
350	A	485	HOH	0	-0.008	-0.018	6.657	1.107	1.107	0.000	0.000	0.000	0.000
351	A	486	HOH	0	-0.013	-0.016	11.993	-0.050	-0.050	0.000	0.000	0.000	0.000
352	A	487	HOH	0	-0.022	-0.023	23.447	0.048	0.048	0.000	0.000	0.000	0.000
353	A	488	HOH	0	0.022	0.007	11.227	-0.323	-0.323	0.000	0.000	0.000	0.000
354	A	489	HOH	0	0.008	0.003	17.440	0.102	0.102	0.000	0.000	0.000	0.000
355	A	490	HOH	0	0.014	0.016	4.484	2.393	2.458	0.000	-0.006	-0.059	0.000
356	A	491	HOH	0	-0.009	-0.008	17.659	0.046	0.046	0.000	0.000	0.000	0.000
357	A	492	HOH	0	-0.027	-0.024	9.983	-0.011	-0.011	0.000	0.000	0.000	0.000
358	A	493	HOH	0	0.002	-0.010	24.486	-0.010	-0.010	0.000	0.000	0.000	0.000
359	A	494	HOH	0	-0.029	-0.020	4.196	1.346	1.382	0.000	-0.004	-0.031	0.000
360	A	495	HOH	0	-0.002	-0.010	23.875	0.004	0.004	0.000	0.000	0.000	0.000
361	A	496	HOH	0	0.006	-0.001	6.903	-1.424	-1.424	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #167(A:201:MES )