FMO DATABASE

FMODB ID: V2GN1

Calculation Name: 6W6Y-A-Xray107

Preferred Name:

Target Type:

Ligand Name: adenosine monophosphate

ligand 3-letter code: AMP

PDB ID: 6W6Y

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-04-16

Reference: 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	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Selected crystal waters in PDB.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Manual
Number of fragment	344
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2275535.414145
FMO2-HF: Nuclear repulsion	2197784.296479
FMO2-HF: Total energy	-77751.117666
FMO2-MP2: Total energy	-77974.00748

3D Structure

Snapshot

Ligand structure

AMP

Ligand Interaction

Ligand binding energy (frag 1-168 : frag 169-170)

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.
-292.1092	-274.9351	87.2088	-39.8482	-64.5347	-0.2422

Interactive mode: IFIE and PIEDA for fragment #169(A:201:AMP )

Summations of interaction energy for fragment #169(A:201:AMP )

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.
-387.482	-417.938	101.54	-37.734	-33.352	0.449

Interaction energy analysis for fragmet #169(A:201:AMP )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -1.482 / q_NPA : ******

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].	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	3	VAL	0	0.012	21.815	-0.448	-0.448	0.000	0.000	0.000	0.000
2	A	4	ASN	0	-0.060	19.017	0.972	0.972	0.000	0.000	0.000	0.000
3	A	5	SER	0	0.030	20.439	-0.567	-0.567	0.000	0.000	0.000	0.000
4	A	6	PHE	0	-0.012	14.371	0.322	0.322	0.000	0.000	0.000	0.000
5	A	7	SER	0	0.029	18.263	-1.066	-1.066	0.000	0.000	0.000	0.000
6	A	8	GLY	0	0.046	17.773	1.283	1.283	0.000	0.000	0.000	0.000
7	A	9	TYR	0	-0.045	12.177	1.501	1.501	0.000	0.000	0.000	0.000
8	A	10	LEU	0	0.005	15.639	-1.802	-1.802	0.000	0.000	0.000	0.000
9	A	11	LYS	1	0.864	16.271	-22.416	-22.416	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.032	13.079	-0.769	-0.769	0.000	0.000	0.000	0.000
11	A	13	THR	0	0.056	17.548	-0.900	-0.900	0.000	0.000	0.000	0.000
12	A	14	ASP	-1	-0.827	19.587	23.080	23.080	0.000	0.000	0.000	0.000
13	A	15	ASN	0	-0.054	17.598	-1.177	-1.177	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.025	13.003	1.602	1.602	0.000	0.000	0.000	0.000
15	A	17	TYR	0	-0.013	14.333	-1.949	-1.949	0.000	0.000	0.000	0.000
16	A	18	ILE	0	0.016	9.023	2.705	2.705	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.771	10.978	-36.855	-36.855	0.000	0.000	0.000	0.000
18	A	20	ASN	0	-0.033	10.230	0.886	0.886	0.000	0.000	0.000	0.000
19	A	21	ALA	0	0.021	9.907	-3.093	-3.093	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.703	9.040	60.919	60.919	0.000	0.000	0.000	0.000
21	A	23	ILE	0	0.047	6.627	-5.274	-5.274	0.000	0.000	0.000	0.000
22	A	24	VAL	0	-0.018	9.464	-3.942	-3.942	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.777	11.952	33.935	33.935	0.000	0.000	0.000	0.000
24	A	26	GLU	-1	-0.714	12.153	32.271	32.271	0.000	0.000	0.000	0.000
25	A	27	ALA	0	0.013	12.732	-2.562	-2.562	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.793	14.587	-39.205	-39.205	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.852	17.295	-31.418	-31.418	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.071	16.207	-1.887	-1.887	0.000	0.000	0.000	0.000
29	A	31	LYS	1	0.975	18.175	-26.761	-26.761	0.000	0.000	0.000	0.000
30	A	32	PRO	0	-0.014	14.544	-1.399	-1.399	0.000	0.000	0.000	0.000
31	A	33	THR	0	0.039	17.688	-0.171	-0.171	0.000	0.000	0.000	0.000
32	A	34	VAL	0	-0.019	13.631	-0.098	-0.098	0.000	0.000	0.000	0.000
33	A	35	VAL	0	-0.004	9.964	0.292	0.292	0.000	0.000	0.000	0.000
34	A	36	VAL	0	-0.002	7.492	-0.893	-0.893	0.000	0.000	0.000	0.000
35	A	37	ASN	0	0.000	6.822	14.008	14.008	0.000	0.000	0.000	0.000
36	A	38	ALA	0	-0.025	3.501	-8.126	-7.251	0.068	-0.424	-0.520	0.002
37	A	39	ALA	0	0.041	5.160	11.776	11.874	-0.001	-0.005	-0.093	0.000
38	A	40	ASN	0	0.002	7.603	-4.723	-4.723	0.000	0.000	0.000	0.000
39	A	41	VAL	0	0.006	9.469	-2.829	-2.829	0.000	0.000	0.000	0.000
40	A	42	TYR	0	0.000	13.168	-3.583	-3.583	0.000	0.000	0.000	0.000
41	A	43	LEU	0	-0.025	11.518	-1.538	-1.538	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.879	11.533	-41.013	-41.013	0.000	0.000	0.000	0.000
43	A	45	HIS	0	0.043	8.459	13.210	13.210	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.044	8.860	-1.383	-1.383	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.016	6.461	-6.602	-6.602	0.000	0.000	0.000	0.000
46	A	48	GLY	0	0.038	2.453	2.560	4.133	3.053	-2.781	-1.845	0.028
47	A	49	VAL	0	0.016	1.687	-57.137	-65.206	19.126	-5.582	-5.475	0.083
48	A	50	ALA	0	0.034	3.722	-27.250	-26.284	0.023	-0.522	-0.467	0.005
49	A	51	GLY	0	-0.020	5.678	-14.461	-14.461	0.000	0.000	0.000	0.000
50	A	52	ALA	0	-0.011	6.527	-11.086	-11.086	0.000	0.000	0.000	0.000
51	A	53	LEU	0	0.033	7.713	-9.722	-9.722	0.000	0.000	0.000	0.000
52	A	54	ASN	0	0.049	9.493	-8.119	-8.119	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.968	11.074	-49.431	-49.431	0.000	0.000	0.000	0.000
54	A	56	ALA	0	-0.022	12.326	-4.376	-4.376	0.000	0.000	0.000	0.000
55	A	57	THR	0	-0.014	13.870	-2.994	-2.994	0.000	0.000	0.000	0.000
56	A	58	ASN	0	-0.074	16.013	-2.367	-2.367	0.000	0.000	0.000	0.000
57	A	59	ASN	0	0.019	15.402	0.403	0.403	0.000	0.000	0.000	0.000
58	A	60	ALA	0	0.038	16.440	-0.389	-0.389	0.000	0.000	0.000	0.000
59	A	61	MET	0	0.028	11.389	1.173	1.173	0.000	0.000	0.000	0.000
60	A	62	GLN	0	-0.016	12.917	3.885	3.885	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.005	15.181	-0.949	-0.949	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.692	17.710	32.391	32.391	0.000	0.000	0.000	0.000
63	A	65	SER	0	0.011	14.510	0.236	0.236	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.744	16.685	36.024	36.024	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.835	18.857	25.327	25.327	0.000	0.000	0.000	0.000
66	A	68	TYR	0	0.063	17.964	-0.998	-0.998	0.000	0.000	0.000	0.000
67	A	69	ILE	0	-0.044	16.256	-0.747	-0.747	0.000	0.000	0.000	0.000
68	A	70	ALA	0	-0.042	19.955	-0.983	-0.983	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.026	23.314	-1.112	-1.112	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.030	21.709	-0.790	-0.790	0.000	0.000	0.000	0.000
71	A	73	GLY	0	0.032	21.574	-0.213	-0.213	0.000	0.000	0.000	0.000
72	A	74	PRO	0	-0.022	17.066	0.913	0.913	0.000	0.000	0.000	0.000
73	A	75	LEU	0	0.003	13.472	-1.639	-1.639	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.913	16.423	-30.107	-30.107	0.000	0.000	0.000	0.000
75	A	77	VAL	0	0.033	11.439	1.787	1.787	0.000	0.000	0.000	0.000
76	A	78	GLY	0	-0.003	12.393	-3.611	-3.611	0.000	0.000	0.000	0.000
77	A	79	GLY	0	0.023	14.001	-1.837	-1.837	0.000	0.000	0.000	0.000
78	A	80	SER	0	-0.065	13.305	3.610	3.610	0.000	0.000	0.000	0.000
79	A	81	CYS	0	-0.026	14.556	-3.377	-3.377	0.000	0.000	0.000	0.000
80	A	82	VAL	0	-0.016	15.227	2.510	2.510	0.000	0.000	0.000	0.000
81	A	83	LEU	0	0.001	15.667	-1.586	-1.586	0.000	0.000	0.000	0.000
82	A	84	SER	0	0.035	17.819	0.424	0.424	0.000	0.000	0.000	0.000
83	A	85	GLY	0	-0.003	15.960	2.528	2.528	0.000	0.000	0.000	0.000
84	A	86	HIS	0	-0.005	16.143	-0.079	-0.079	0.000	0.000	0.000	0.000
85	A	87	ASN	0	0.035	17.257	-0.424	-0.424	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.025	12.558	-0.412	-0.412	0.000	0.000	0.000	0.000
87	A	89	ALA	0	0.052	15.244	0.349	0.349	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.862	17.299	-26.147	-26.147	0.000	0.000	0.000	0.000
89	A	91	HIS	0	0.019	17.654	-1.972	-1.972	0.000	0.000	0.000	0.000
90	A	92	CYS	0	0.019	12.156	2.635	2.635	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.037	12.528	-1.690	-1.690	0.000	0.000	0.000	0.000
92	A	94	HIS	0	0.024	10.604	9.581	9.581	0.000	0.000	0.000	0.000
93	A	95	VAL	0	0.017	9.026	-4.765	-4.765	0.000	0.000	0.000	0.000
94	A	96	VAL	0	-0.042	8.638	8.453	8.453	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.051	7.641	-6.470	-6.470	0.000	0.000	0.000	0.000
96	A	98	PRO	0	-0.018	8.402	2.798	2.798	0.000	0.000	0.000	0.000
97	A	99	ASN	0	-0.040	7.618	4.501	4.501	0.000	0.000	0.000	0.000
98	A	100	VAL	0	0.042	8.579	-6.412	-6.412	0.000	0.000	0.000	0.000
99	A	101	ASN	0	-0.038	7.797	-11.117	-11.117	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.899	9.948	-61.533	-61.533	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.031	12.686	-3.160	-3.160	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.751	10.972	49.610	49.610	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.834	13.581	35.813	35.813	0.000	0.000	0.000	0.000
104	A	106	ILE	0	0.044	10.506	1.751	1.751	0.000	0.000	0.000	0.000
105	A	107	GLN	0	-0.039	13.199	0.986	0.986	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.036	13.727	-0.799	-0.799	0.000	0.000	0.000	0.000
107	A	109	LEU	0	0.004	7.891	1.139	1.139	0.000	0.000	0.000	0.000
108	A	110	LYS	1	0.900	11.603	-29.533	-29.533	0.000	0.000	0.000	0.000
109	A	111	SER	0	-0.008	14.518	-1.098	-1.098	0.000	0.000	0.000	0.000
110	A	112	ALA	0	0.002	10.316	-0.629	-0.629	0.000	0.000	0.000	0.000
111	A	113	TYR	0	0.060	7.583	0.530	0.530	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.774	12.517	28.489	28.489	0.000	0.000	0.000	0.000
113	A	115	ASN	0	-0.084	13.600	-3.690	-3.690	0.000	0.000	0.000	0.000
114	A	116	PHE	0	0.039	8.534	-0.640	-0.640	0.000	0.000	0.000	0.000
115	A	117	ASN	0	-0.008	14.788	-1.335	-1.335	0.000	0.000	0.000	0.000
116	A	118	GLN	0	-0.021	17.989	-1.997	-1.997	0.000	0.000	0.000	0.000
117	A	119	HIS	0	0.011	16.711	-1.408	-1.408	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.774	18.427	24.254	24.254	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.027	17.452	-0.053	-0.053	0.000	0.000	0.000	0.000
120	A	122	LEU	0	-0.001	12.794	0.292	0.292	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.013	10.560	-0.731	-0.731	0.000	0.000	0.000	0.000
122	A	124	ALA	0	-0.007	8.264	1.628	1.628	0.000	0.000	0.000	0.000
123	A	125	PRO	0	0.005	2.858	-2.822	-2.560	0.064	0.028	-0.354	0.001
124	A	126	LEU	0	0.007	3.514	-4.609	-4.493	0.014	0.182	-0.311	0.000
125	A	127	LEU	0	0.009	2.916	15.728	15.562	0.245	0.896	-0.974	-0.006
126	A	128	SER	0	0.010	4.078	-10.951	-10.772	0.000	-0.047	-0.132	0.000
127	A	129	ALA	0	0.018	2.981	-7.203	-6.898	0.041	0.294	-0.640	0.000
128	A	130	GLY	0	-0.013	2.443	25.722	27.964	5.716	-3.836	-4.121	0.021
129	A	131	ILE	0	-0.038	1.842	-55.283	-57.309	13.194	-4.997	-6.172	0.079
130	A	132	PHE	0	-0.061	2.498	-40.505	-37.528	1.682	-1.967	-2.692	0.024
131	A	133	GLY	0	0.025	5.051	-15.758	-15.723	-0.001	-0.005	-0.029	0.000
132	A	134	ALA	0	-0.033	6.776	-9.468	-9.468	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.803	7.416	51.061	51.061	0.000	0.000	0.000	0.000
134	A	136	PRO	0	0.008	6.457	-0.648	-0.648	0.000	0.000	0.000	0.000
135	A	137	ILE	0	0.022	7.842	-1.040	-1.040	0.000	0.000	0.000	0.000
136	A	138	HIS	0	-0.056	11.130	-2.899	-2.899	0.000	0.000	0.000	0.000
137	A	139	SER	0	0.004	6.270	-3.737	-3.737	0.000	0.000	0.000	0.000
138	A	140	LEU	0	0.004	9.049	-1.186	-1.186	0.000	0.000	0.000	0.000
139	A	141	ARG	1	0.898	10.388	-35.140	-35.140	0.000	0.000	0.000	0.000
140	A	142	VAL	0	0.031	11.625	-2.028	-2.028	0.000	0.000	0.000	0.000
141	A	143	CYS	0	-0.035	10.419	-2.055	-2.055	0.000	0.000	0.000	0.000
142	A	144	VAL	0	0.001	12.567	-1.924	-1.924	0.000	0.000	0.000	0.000
143	A	145	ASP	-1	-0.789	15.425	28.563	28.563	0.000	0.000	0.000	0.000
144	A	146	THR	0	-0.107	15.007	-1.939	-1.939	0.000	0.000	0.000	0.000
145	A	147	VAL	0	-0.036	13.321	-1.119	-1.119	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.895	16.725	-27.188	-27.188	0.000	0.000	0.000	0.000
147	A	149	THR	0	-0.011	17.475	-0.912	-0.912	0.000	0.000	0.000	0.000
148	A	150	ASN	0	-0.020	17.654	0.699	0.699	0.000	0.000	0.000	0.000
149	A	151	VAL	0	0.045	11.476	0.926	0.926	0.000	0.000	0.000	0.000
150	A	152	TYR	0	-0.027	12.950	-1.449	-1.449	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.012	7.569	2.496	2.496	0.000	0.000	0.000	0.000
152	A	154	ALA	0	0.002	7.793	-3.424	-3.424	0.000	0.000	0.000	0.000
153	A	155	VAL	0	0.032	5.348	7.776	7.787	-0.001	-0.008	-0.002	0.000
154	A	156	PHE	0	0.030	6.013	-5.929	-5.929	0.000	0.000	0.000	0.000
155	A	157	ASP	-1	-0.836	7.193	45.569	45.569	0.000	0.000	0.000	0.000
156	A	158	LYS	1	0.824	9.170	-33.075	-33.075	0.000	0.000	0.000	0.000
157	A	159	ASN	0	-0.001	12.268	-3.025	-3.025	0.000	0.000	0.000	0.000
158	A	160	LEU	0	-0.044	5.431	-1.957	-1.957	0.000	0.000	0.000	0.000
159	A	161	TYR	0	0.040	9.749	-1.805	-1.805	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.682	10.425	32.374	32.374	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.947	11.171	-46.785	-46.785	0.000	0.000	0.000	0.000
162	A	164	LEU	0	-0.003	7.174	-1.351	-1.351	0.000	0.000	0.000	0.000
163	A	165	VAL	0	0.013	11.872	-1.459	-1.459	0.000	0.000	0.000	0.000
164	A	166	SER	0	-0.038	14.605	-1.849	-1.849	0.000	0.000	0.000	0.000
165	A	167	SER	0	-0.047	14.495	-0.827	-0.827	0.000	0.000	0.000	0.000
166	A	168	PHE	0	-0.043	14.556	-0.789	-0.789	0.000	0.000	0.000	0.000
167	A	169	LEU	0	-0.019	16.518	-0.961	-0.961	0.000	0.000	0.000	0.000
168	A	170	GLU	-2	-1.784	19.592	51.974	51.974	0.000	0.000	0.000	0.000
171	A	301	HOH	0	-0.012	18.088	0.578	0.578	0.000	0.000	0.000	0.000
172	A	302	HOH	0	0.001	17.680	-0.360	-0.360	0.000	0.000	0.000	0.000
173	A	303	HOH	0	0.003	18.106	-0.294	-0.294	0.000	0.000	0.000	0.000
174	A	304	HOH	0	-0.009	16.002	0.169	0.169	0.000	0.000	0.000	0.000
175	A	305	HOH	0	-0.045	19.677	-0.652	-0.652	0.000	0.000	0.000	0.000
176	A	306	HOH	0	0.014	3.928	-5.668	-5.121	0.002	-0.361	-0.188	0.002
177	A	307	HOH	0	0.001	16.768	-0.133	-0.133	0.000	0.000	0.000	0.000
178	A	308	HOH	0	-0.046	24.884	-0.330	-0.330	0.000	0.000	0.000	0.000
179	A	309	HOH	0	0.006	21.255	-0.175	-0.175	0.000	0.000	0.000	0.000
180	A	310	HOH	0	0.000	6.594	0.472	0.472	0.000	0.000	0.000	0.000
181	A	311	HOH	0	-0.019	20.205	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	312	HOH	0	-0.005	20.477	-0.430	-0.430	0.000	0.000	0.000	0.000
183	A	313	HOH	0	-0.045	11.883	0.325	0.325	0.000	0.000	0.000	0.000
184	A	314	HOH	0	0.002	16.513	-0.380	-0.380	0.000	0.000	0.000	0.000
185	A	315	HOH	0	-0.036	16.389	-0.102	-0.102	0.000	0.000	0.000	0.000
186	A	316	HOH	0	-0.012	18.731	0.468	0.468	0.000	0.000	0.000	0.000
187	A	317	HOH	0	-0.007	11.869	-1.436	-1.436	0.000	0.000	0.000	0.000
188	A	318	HOH	0	-0.021	21.757	-0.025	-0.025	0.000	0.000	0.000	0.000
189	A	319	HOH	0	-0.033	1.601	-36.460	-47.316	22.864	-8.483	-3.525	0.092
190	A	320	HOH	0	0.045	20.558	0.445	0.445	0.000	0.000	0.000	0.000
191	A	321	HOH	0	-0.009	12.844	0.236	0.236	0.000	0.000	0.000	0.000
192	A	322	HOH	0	-0.016	20.370	-0.276	-0.276	0.000	0.000	0.000	0.000
193	A	323	HOH	0	-0.041	13.074	-0.238	-0.238	0.000	0.000	0.000	0.000
194	A	324	HOH	0	-0.056	21.178	-0.251	-0.251	0.000	0.000	0.000	0.000
195	A	325	HOH	0	-0.001	23.711	-0.350	-0.350	0.000	0.000	0.000	0.000
196	A	326	HOH	0	-0.008	17.506	0.575	0.575	0.000	0.000	0.000	0.000
197	A	327	HOH	0	-0.067	17.969	-0.072	-0.072	0.000	0.000	0.000	0.000
198	A	328	HOH	0	0.024	17.003	-0.654	-0.654	0.000	0.000	0.000	0.000
199	A	329	HOH	0	-0.052	26.200	-0.280	-0.280	0.000	0.000	0.000	0.000
200	A	330	HOH	0	-0.029	12.228	-1.411	-1.411	0.000	0.000	0.000	0.000
201	A	331	HOH	0	-0.001	8.726	1.185	1.185	0.000	0.000	0.000	0.000
202	A	332	HOH	0	-0.013	21.637	-0.152	-0.152	0.000	0.000	0.000	0.000
203	A	333	HOH	0	-0.026	10.549	-2.090	-2.090	0.000	0.000	0.000	0.000
204	A	334	HOH	0	-0.013	7.092	-2.011	-2.011	0.000	0.000	0.000	0.000
205	A	335	HOH	0	0.001	18.044	-0.061	-0.061	0.000	0.000	0.000	0.000
206	A	336	HOH	0	0.002	4.698	-4.022	-3.975	0.000	-0.020	-0.027	0.000
207	A	337	HOH	0	-0.048	6.126	-3.723	-3.723	0.000	0.000	0.000	0.000
208	A	338	HOH	0	-0.064	25.073	0.185	0.185	0.000	0.000	0.000	0.000
209	A	339	HOH	0	-0.044	25.305	0.080	0.080	0.000	0.000	0.000	0.000
210	A	340	HOH	0	-0.039	16.270	-0.628	-0.628	0.000	0.000	0.000	0.000
211	A	341	HOH	0	-0.045	13.715	-0.396	-0.396	0.000	0.000	0.000	0.000
212	A	342	HOH	0	-0.010	2.651	0.195	-2.068	0.272	2.176	-0.186	0.002
213	A	343	HOH	0	-0.023	14.309	-1.095	-1.095	0.000	0.000	0.000	0.000
214	A	344	HOH	0	-0.011	19.523	0.154	0.154	0.000	0.000	0.000	0.000
215	A	345	HOH	0	-0.045	20.747	0.052	0.052	0.000	0.000	0.000	0.000
216	A	346	HOH	0	-0.012	14.677	-1.094	-1.094	0.000	0.000	0.000	0.000
217	A	347	HOH	0	0.011	1.624	-30.856	-42.083	20.569	-6.580	-2.763	0.064
218	A	348	HOH	0	-0.008	18.049	0.724	0.724	0.000	0.000	0.000	0.000
219	A	349	HOH	0	-0.001	16.420	-0.822	-0.822	0.000	0.000	0.000	0.000
220	A	350	HOH	0	-0.046	15.700	0.196	0.196	0.000	0.000	0.000	0.000
221	A	351	HOH	0	-0.023	11.368	-2.210	-2.210	0.000	0.000	0.000	0.000
222	A	352	HOH	0	-0.008	15.006	0.195	0.195	0.000	0.000	0.000	0.000
223	A	353	HOH	0	-0.004	14.889	-0.701	-0.701	0.000	0.000	0.000	0.000
224	A	354	HOH	0	-0.016	16.988	0.481	0.481	0.000	0.000	0.000	0.000
225	A	355	HOH	0	-0.015	16.871	-0.559	-0.559	0.000	0.000	0.000	0.000
226	A	356	HOH	0	0.029	19.753	0.534	0.534	0.000	0.000	0.000	0.000
227	A	357	HOH	0	-0.017	14.672	-1.206	-1.206	0.000	0.000	0.000	0.000
228	A	358	HOH	0	-0.023	20.759	-0.473	-0.473	0.000	0.000	0.000	0.000
229	A	359	HOH	0	-0.029	18.879	-0.674	-0.674	0.000	0.000	0.000	0.000
230	A	360	HOH	0	0.008	22.724	-0.204	-0.204	0.000	0.000	0.000	0.000
231	A	361	HOH	0	-0.003	1.698	-29.370	-35.965	14.607	-5.353	-2.659	0.050
232	A	362	HOH	0	-0.009	6.303	2.712	2.712	0.000	0.000	0.000	0.000
233	A	363	HOH	0	-0.051	22.043	-0.460	-0.460	0.000	0.000	0.000	0.000
234	A	364	HOH	0	-0.036	16.262	-0.398	-0.398	0.000	0.000	0.000	0.000
235	A	365	HOH	0	-0.046	20.286	-0.655	-0.655	0.000	0.000	0.000	0.000
236	A	366	HOH	0	0.001	15.346	1.294	1.294	0.000	0.000	0.000	0.000
237	A	367	HOH	0	-0.016	19.150	-0.170	-0.170	0.000	0.000	0.000	0.000
238	A	368	HOH	0	-0.011	16.494	0.315	0.315	0.000	0.000	0.000	0.000
239	A	369	HOH	0	-0.025	18.039	-0.790	-0.790	0.000	0.000	0.000	0.000
240	A	370	HOH	0	0.014	13.742	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	371	HOH	0	-0.008	16.441	-0.223	-0.223	0.000	0.000	0.000	0.000
242	A	372	HOH	0	-0.044	20.723	0.358	0.358	0.000	0.000	0.000	0.000
243	A	373	HOH	0	0.023	9.848	1.386	1.386	0.000	0.000	0.000	0.000
244	A	374	HOH	0	0.008	16.659	0.438	0.438	0.000	0.000	0.000	0.000
245	A	375	HOH	0	0.000	18.371	0.026	0.026	0.000	0.000	0.000	0.000
246	A	376	HOH	0	-0.036	20.769	-0.462	-0.462	0.000	0.000	0.000	0.000
247	A	377	HOH	0	-0.038	21.089	-0.247	-0.247	0.000	0.000	0.000	0.000
248	A	378	HOH	0	-0.011	18.086	-0.062	-0.062	0.000	0.000	0.000	0.000
249	A	379	HOH	0	-0.015	18.042	0.106	0.106	0.000	0.000	0.000	0.000
250	A	380	HOH	0	0.017	16.040	-0.652	-0.652	0.000	0.000	0.000	0.000
251	A	381	HOH	0	-0.028	16.388	0.057	0.057	0.000	0.000	0.000	0.000
252	A	382	HOH	0	-0.031	14.695	-0.785	-0.785	0.000	0.000	0.000	0.000
253	A	383	HOH	0	-0.006	16.621	-0.416	-0.416	0.000	0.000	0.000	0.000
254	A	384	HOH	0	-0.008	5.976	-2.998	-2.998	0.000	0.000	0.000	0.000
255	A	385	HOH	0	0.001	24.534	-0.062	-0.062	0.000	0.000	0.000	0.000
256	A	386	HOH	0	-0.040	21.116	-0.234	-0.234	0.000	0.000	0.000	0.000
257	A	387	HOH	0	-0.010	16.371	0.014	0.014	0.000	0.000	0.000	0.000
258	A	388	HOH	0	-0.001	21.402	-0.085	-0.085	0.000	0.000	0.000	0.000
259	A	389	HOH	0	0.011	20.238	-0.053	-0.053	0.000	0.000	0.000	0.000
260	A	390	HOH	0	-0.006	8.101	-2.401	-2.401	0.000	0.000	0.000	0.000
261	A	391	HOH	0	0.022	16.335	0.700	0.700	0.000	0.000	0.000	0.000
262	A	392	HOH	0	-0.012	21.204	0.074	0.074	0.000	0.000	0.000	0.000
263	A	393	HOH	0	-0.036	19.556	-0.467	-0.467	0.000	0.000	0.000	0.000
264	A	394	HOH	0	-0.052	17.536	-0.810	-0.810	0.000	0.000	0.000	0.000
265	A	395	HOH	0	-0.031	5.768	-7.283	-7.283	0.000	0.000	0.000	0.000
266	A	396	HOH	0	0.034	11.313	1.851	1.851	0.000	0.000	0.000	0.000
267	A	397	HOH	0	-0.039	17.089	-0.655	-0.655	0.000	0.000	0.000	0.000
268	A	398	HOH	0	0.004	15.623	-0.217	-0.217	0.000	0.000	0.000	0.000
269	A	399	HOH	0	0.011	13.757	1.057	1.057	0.000	0.000	0.000	0.000
270	A	400	HOH	0	0.013	18.253	0.442	0.442	0.000	0.000	0.000	0.000
271	A	401	HOH	0	-0.026	22.751	0.104	0.104	0.000	0.000	0.000	0.000
272	A	402	HOH	0	-0.008	22.878	0.465	0.465	0.000	0.000	0.000	0.000
273	A	403	HOH	0	0.002	21.581	-0.606	-0.606	0.000	0.000	0.000	0.000
274	A	404	HOH	0	-0.077	13.025	0.151	0.151	0.000	0.000	0.000	0.000
275	A	405	HOH	0	-0.013	16.417	0.242	0.242	0.000	0.000	0.000	0.000
276	A	406	HOH	0	-0.008	16.429	0.933	0.933	0.000	0.000	0.000	0.000
277	A	407	HOH	0	0.004	19.306	0.410	0.410	0.000	0.000	0.000	0.000
278	A	408	HOH	0	0.049	19.518	0.797	0.797	0.000	0.000	0.000	0.000
279	A	409	HOH	0	-0.009	19.396	-0.631	-0.631	0.000	0.000	0.000	0.000
280	A	410	HOH	0	0.001	14.907	0.804	0.804	0.000	0.000	0.000	0.000
281	A	411	HOH	0	-0.040	17.045	0.200	0.200	0.000	0.000	0.000	0.000
282	A	412	HOH	0	0.018	12.212	-0.431	-0.431	0.000	0.000	0.000	0.000
283	A	413	HOH	0	-0.001	15.725	0.564	0.564	0.000	0.000	0.000	0.000
284	A	414	HOH	0	-0.019	21.212	-0.123	-0.123	0.000	0.000	0.000	0.000
285	A	415	HOH	0	-0.003	12.114	-2.034	-2.034	0.000	0.000	0.000	0.000
286	A	416	HOH	0	-0.037	21.948	-0.361	-0.361	0.000	0.000	0.000	0.000
287	A	417	HOH	0	0.015	17.429	0.153	0.153	0.000	0.000	0.000	0.000
288	A	418	HOH	0	-0.025	12.306	-0.928	-0.928	0.000	0.000	0.000	0.000
289	A	419	HOH	0	0.018	20.586	0.434	0.434	0.000	0.000	0.000	0.000
290	A	420	HOH	0	-0.045	19.804	-0.294	-0.294	0.000	0.000	0.000	0.000
291	A	421	HOH	0	-0.043	21.056	-0.562	-0.562	0.000	0.000	0.000	0.000
292	A	422	HOH	0	-0.004	17.707	0.225	0.225	0.000	0.000	0.000	0.000
293	A	423	HOH	0	-0.034	20.275	-0.060	-0.060	0.000	0.000	0.000	0.000
294	A	424	HOH	0	-0.006	10.100	0.282	0.282	0.000	0.000	0.000	0.000
295	A	425	HOH	0	-0.047	19.624	0.294	0.294	0.000	0.000	0.000	0.000
296	A	426	HOH	0	-0.028	3.811	-10.568	-10.055	0.003	-0.339	-0.177	0.002
297	A	427	HOH	0	-0.031	8.530	2.132	2.132	0.000	0.000	0.000	0.000
298	A	428	HOH	0	0.020	19.350	0.143	0.143	0.000	0.000	0.000	0.000
299	A	429	HOH	0	0.017	17.591	0.555	0.555	0.000	0.000	0.000	0.000
300	A	430	HOH	0	-0.005	13.804	-0.738	-0.738	0.000	0.000	0.000	0.000
301	A	431	HOH	0	-0.014	6.832	-1.966	-1.966	0.000	0.000	0.000	0.000
302	A	432	HOH	0	-0.018	15.803	-1.159	-1.159	0.000	0.000	0.000	0.000
303	A	433	HOH	0	0.003	16.037	-0.742	-0.742	0.000	0.000	0.000	0.000
304	A	434	HOH	0	0.016	10.276	-2.515	-2.515	0.000	0.000	0.000	0.000
305	A	435	HOH	0	-0.027	15.218	0.681	0.681	0.000	0.000	0.000	0.000
306	A	436	HOH	0	0.033	16.183	0.916	0.916	0.000	0.000	0.000	0.000
307	A	437	HOH	0	-0.024	20.305	-0.034	-0.034	0.000	0.000	0.000	0.000
308	A	438	HOH	0	-0.008	20.878	-0.344	-0.344	0.000	0.000	0.000	0.000
309	A	439	HOH	0	-0.006	18.550	0.170	0.170	0.000	0.000	0.000	0.000
310	A	440	HOH	0	-0.016	17.035	-0.693	-0.693	0.000	0.000	0.000	0.000
311	A	441	HOH	0	-0.024	16.234	0.691	0.691	0.000	0.000	0.000	0.000
312	A	442	HOH	0	-0.021	20.994	-0.149	-0.149	0.000	0.000	0.000	0.000
313	A	443	HOH	0	-0.054	20.318	-0.564	-0.564	0.000	0.000	0.000	0.000
314	A	444	HOH	0	-0.007	14.994	0.126	0.126	0.000	0.000	0.000	0.000
315	A	445	HOH	0	-0.013	23.423	0.457	0.457	0.000	0.000	0.000	0.000
316	A	446	HOH	0	0.021	8.272	2.577	2.577	0.000	0.000	0.000	0.000
317	A	447	HOH	0	0.004	18.861	0.597	0.597	0.000	0.000	0.000	0.000
318	A	448	HOH	0	0.029	13.622	-1.291	-1.291	0.000	0.000	0.000	0.000
319	A	449	HOH	0	0.003	20.904	0.164	0.164	0.000	0.000	0.000	0.000
320	A	450	HOH	0	-0.016	16.160	0.375	0.375	0.000	0.000	0.000	0.000
321	A	451	HOH	0	0.008	19.579	0.367	0.367	0.000	0.000	0.000	0.000
322	A	452	HOH	0	-0.029	21.101	0.172	0.172	0.000	0.000	0.000	0.000
323	A	453	HOH	0	0.002	20.821	-0.402	-0.402	0.000	0.000	0.000	0.000
324	A	454	HOH	0	-0.044	20.566	-0.048	-0.048	0.000	0.000	0.000	0.000
325	A	455	HOH	0	-0.026	19.728	-0.482	-0.482	0.000	0.000	0.000	0.000
326	A	456	HOH	0	0.034	6.897	1.788	1.788	0.000	0.000	0.000	0.000
327	A	457	HOH	0	0.013	21.643	0.459	0.459	0.000	0.000	0.000	0.000
328	A	458	HOH	0	-0.008	11.202	0.477	0.477	0.000	0.000	0.000	0.000
329	A	459	HOH	0	0.033	20.782	-0.083	-0.083	0.000	0.000	0.000	0.000
330	A	460	HOH	0	0.039	16.543	0.393	0.393	0.000	0.000	0.000	0.000
331	A	461	HOH	0	0.004	9.888	-1.658	-1.658	0.000	0.000	0.000	0.000
332	A	462	HOH	0	-0.013	23.087	0.087	0.087	0.000	0.000	0.000	0.000
333	A	463	HOH	0	0.003	24.012	0.446	0.446	0.000	0.000	0.000	0.000
334	A	464	HOH	0	0.009	14.432	1.004	1.004	0.000	0.000	0.000	0.000
335	A	465	HOH	0	0.004	17.425	0.032	0.032	0.000	0.000	0.000	0.000
336	A	466	HOH	0	-0.051	15.230	-0.402	-0.402	0.000	0.000	0.000	0.000
337	A	467	HOH	0	0.003	16.821	-0.107	-0.107	0.000	0.000	0.000	0.000
338	A	468	HOH	0	-0.020	18.851	-0.870	-0.870	0.000	0.000	0.000	0.000
339	A	469	HOH	0	-0.027	22.186	0.270	0.270	0.000	0.000	0.000	0.000
340	A	470	HOH	0	-0.026	16.909	-0.684	-0.684	0.000	0.000	0.000	0.000
341	A	471	HOH	0	-0.008	12.568	-0.745	-0.745	0.000	0.000	0.000	0.000
342	A	472	HOH	0	-0.011	14.912	-0.757	-0.757	0.000	0.000	0.000	0.000
343	A	473	HOH	0	-0.030	13.912	0.058	0.058	0.000	0.000	0.000	0.000
344	A	474	HOH	0	0.010	19.257	-0.108	-0.108	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #169(A:201:AMP )