FMO DATABASE

FMODB ID: Q86LY

Calculation Name: 7JX6-A-Xray166

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7JX6

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-10-19

Reference: Y.Handa, K. Kato, 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	OptHSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	All crystal waters in PDB.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	233
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1129055.661549
FMO2-HF: Nuclear repulsion	1076176.602835
FMO2-HF: Total energy	-52879.058715
FMO2-MP2: Total energy	-53026.119528

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:18:GLN )

Summations of interaction energy for fragment #1(A:18:GLN )

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.
-118.942	-112.514	9.538	-8.098	-7.865	-0.066

Interaction energy analysis for fragmet #1(A:18:GLN )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.800 / q_NPA : 0.889

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	20	CYS	0	0.000	-0.006	3.789	3.371	4.970	-0.031	-0.635	-0.934	-0.001
4	A	21	SER	0	-0.017	-0.010	6.423	2.000	2.000	0.000	0.000	0.000	0.000
5	A	22	LEU	0	-0.016	-0.003	10.174	0.121	0.121	0.000	0.000	0.000	0.000
6	A	23	GLN	0	-0.012	0.026	12.609	2.025	2.025	0.000	0.000	0.000	0.000
7	A	24	SER	0	0.026	0.018	15.955	0.368	0.368	0.000	0.000	0.000	0.000
8	A	90	CYS	0	-0.113	-0.023	19.266	-0.389	-0.389	0.000	0.000	0.000	0.000
9	A	26	THR	0	0.065	0.038	22.060	0.005	0.005	0.000	0.000	0.000	0.000
10	A	27	GLN	0	0.061	0.031	23.151	0.271	0.271	0.000	0.000	0.000	0.000
11	A	28	HIS	0	-0.103	-0.057	24.550	0.586	0.586	0.000	0.000	0.000	0.000
12	A	29	GLN	0	-0.016	0.012	26.010	0.314	0.314	0.000	0.000	0.000	0.000
13	A	30	PRO	0	0.014	0.010	25.228	-0.546	-0.546	0.000	0.000	0.000	0.000
14	A	31	TYR	0	0.006	-0.009	18.055	0.418	0.418	0.000	0.000	0.000	0.000
15	A	32	VAL	0	-0.018	-0.006	21.783	-0.233	-0.233	0.000	0.000	0.000	0.000
16	A	33	VAL	0	-0.039	-0.004	15.574	-0.264	-0.264	0.000	0.000	0.000	0.000
17	A	34	ASP	-1	-0.815	-0.875	16.662	-16.017	-16.017	0.000	0.000	0.000	0.000
18	A	35	ASP	-1	-0.788	-0.886	15.070	-21.033	-21.033	0.000	0.000	0.000	0.000
19	A	36	PRO	0	-0.027	-0.014	10.471	-0.210	-0.210	0.000	0.000	0.000	0.000
20	A	102	CYS	0	-0.059	-0.006	10.030	-0.330	-0.330	0.000	0.000	0.000	0.000
21	A	38	PRO	0	-0.001	0.000	12.389	1.472	1.472	0.000	0.000	0.000	0.000
22	A	39	ILE	0	0.018	0.025	15.645	0.394	0.394	0.000	0.000	0.000	0.000
23	A	40	HIS	0	-0.026	0.000	18.934	0.655	0.655	0.000	0.000	0.000	0.000
24	A	41	PHE	0	-0.043	-0.007	17.186	0.380	0.380	0.000	0.000	0.000	0.000
25	A	42	TYR	0	-0.045	0.015	17.359	0.564	0.564	0.000	0.000	0.000	0.000
26	A	43	SER	0	0.029	0.012	14.659	-1.352	-1.352	0.000	0.000	0.000	0.000
27	A	44	LYS	1	0.816	0.914	14.173	17.095	17.095	0.000	0.000	0.000	0.000
28	A	45	TRP	0	0.040	0.034	13.111	-2.138	-2.138	0.000	0.000	0.000	0.000
29	A	46	TYR	0	0.027	-0.002	12.712	1.673	1.673	0.000	0.000	0.000	0.000
30	A	47	ILE	0	0.034	0.023	13.931	-0.696	-0.696	0.000	0.000	0.000	0.000
31	A	48	ARG	1	0.764	0.894	9.143	23.716	23.716	0.000	0.000	0.000	0.000
32	A	49	VAL	0	0.029	0.003	12.737	0.214	0.214	0.000	0.000	0.000	0.000
33	A	50	GLY	0	0.001	-0.022	13.784	-0.410	-0.410	0.000	0.000	0.000	0.000
34	A	51	ALA	0	-0.071	-0.023	9.556	-0.364	-0.364	0.000	0.000	0.000	0.000
35	A	52	ARG	1	0.845	0.918	9.012	14.793	14.793	0.000	0.000	0.000	0.000
36	A	53	LYS	1	0.946	0.959	3.408	30.365	31.065	0.009	-0.381	-0.327	0.003
37	A	54	SER	0	-0.004	0.000	9.437	0.012	0.012	0.000	0.000	0.000	0.000
38	A	55	ALA	0	-0.038	-0.005	12.685	1.311	1.311	0.000	0.000	0.000	0.000
39	A	56	PRO	0	0.025	-0.001	13.804	-0.995	-0.995	0.000	0.000	0.000	0.000
40	A	57	LEU	0	-0.023	-0.009	11.199	-0.461	-0.461	0.000	0.000	0.000	0.000
41	A	58	ILE	0	-0.016	-0.009	14.632	0.597	0.597	0.000	0.000	0.000	0.000
42	A	59	GLU	-1	-0.831	-0.903	17.259	-14.553	-14.553	0.000	0.000	0.000	0.000
43	A	60	LEU	0	-0.002	-0.016	16.987	0.625	0.625	0.000	0.000	0.000	0.000
44	A	83	CYS	0	-0.064	-0.007	19.920	-0.183	-0.183	0.000	0.000	0.000	0.000
45	A	62	VAL	0	0.010	0.010	21.796	-0.432	-0.432	0.000	0.000	0.000	0.000
46	A	63	ASP	-1	-0.898	-0.949	24.555	-11.978	-11.978	0.000	0.000	0.000	0.000
47	A	64	GLU	-1	-0.966	-0.970	26.985	-9.696	-9.696	0.000	0.000	0.000	0.000
48	A	65	ALA	0	-0.002	-0.022	30.644	0.278	0.278	0.000	0.000	0.000	0.000
49	A	66	GLY	0	-0.017	-0.003	30.329	0.107	0.107	0.000	0.000	0.000	0.000
50	A	67	SER	0	-0.020	-0.003	28.514	-0.168	-0.168	0.000	0.000	0.000	0.000
51	A	68	LYS	1	0.929	0.957	19.906	14.802	14.802	0.000	0.000	0.000	0.000
52	A	69	SER	0	-0.021	0.006	26.038	0.075	0.075	0.000	0.000	0.000	0.000
53	A	70	PRO	0	0.034	0.004	24.283	-0.382	-0.382	0.000	0.000	0.000	0.000
54	A	71	ILE	0	-0.017	0.023	22.411	0.568	0.568	0.000	0.000	0.000	0.000
55	A	72	GLN	0	0.028	0.002	25.362	0.064	0.064	0.000	0.000	0.000	0.000
56	A	73	TYR	0	-0.025	0.002	23.712	0.205	0.205	0.000	0.000	0.000	0.000
57	A	74	ILE	0	-0.012	-0.003	22.102	0.077	0.077	0.000	0.000	0.000	0.000
58	A	75	ASP	-1	-0.835	-0.878	25.452	-10.627	-10.627	0.000	0.000	0.000	0.000
59	A	76	ILE	0	-0.043	-0.032	21.081	-0.259	-0.259	0.000	0.000	0.000	0.000
60	A	77	GLY	0	-0.026	-0.013	23.769	-0.267	-0.267	0.000	0.000	0.000	0.000
61	A	78	ASN	0	-0.023	-0.014	26.343	-0.120	-0.120	0.000	0.000	0.000	0.000
62	A	79	TYR	0	-0.029	-0.033	16.964	-0.167	-0.167	0.000	0.000	0.000	0.000
63	A	80	THR	0	0.032	0.022	21.084	-0.188	-0.188	0.000	0.000	0.000	0.000
64	A	81	VAL	0	0.012	0.018	23.371	0.505	0.505	0.000	0.000	0.000	0.000
65	A	82	SER	0	0.035	0.007	24.536	0.465	0.465	0.000	0.000	0.000	0.000
66	A	84	LEU	0	-0.050	0.017	23.120	-0.470	-0.470	0.000	0.000	0.000	0.000
67	A	85	PRO	0	0.033	0.012	22.474	0.488	0.488	0.000	0.000	0.000	0.000
68	A	86	PHE	0	0.035	0.008	16.917	0.380	0.380	0.000	0.000	0.000	0.000
69	A	87	THR	0	-0.008	0.003	20.895	-0.219	-0.219	0.000	0.000	0.000	0.000
70	A	88	ILE	0	0.009	0.021	18.144	0.299	0.299	0.000	0.000	0.000	0.000
71	A	89	ASN	0	-0.007	-0.008	22.160	0.495	0.495	0.000	0.000	0.000	0.000
72	A	91	GLN	0	0.026	0.009	20.209	0.988	0.988	0.000	0.000	0.000	0.000
73	A	92	GLU	-1	-0.777	-0.881	14.517	-19.589	-19.589	0.000	0.000	0.000	0.000
74	A	93	PRO	0	-0.060	-0.008	15.608	0.960	0.960	0.000	0.000	0.000	0.000
75	A	94	LYS	1	0.979	0.975	17.534	11.155	11.155	0.000	0.000	0.000	0.000
76	A	95	LEU	0	-0.026	-0.002	18.206	-0.108	-0.108	0.000	0.000	0.000	0.000
77	A	96	GLY	0	0.001	-0.006	14.786	-0.085	-0.085	0.000	0.000	0.000	0.000
78	A	97	SER	0	-0.004	0.035	10.093	-0.335	-0.335	0.000	0.000	0.000	0.000
79	A	98	LEU	0	0.035	0.033	12.087	0.300	0.300	0.000	0.000	0.000	0.000
80	A	99	VAL	0	-0.070	-0.043	7.832	-2.286	-2.286	0.000	0.000	0.000	0.000
81	A	100	VAL	0	0.033	0.031	9.502	2.217	2.217	0.000	0.000	0.000	0.000
82	A	101	ARG	1	0.754	0.848	9.061	22.505	22.505	0.000	0.000	0.000	0.000
83	A	103	SER	0	0.042	0.006	11.647	-0.948	-0.948	0.000	0.000	0.000	0.000
84	A	104	PHE	0	0.038	0.012	13.369	0.885	0.885	0.000	0.000	0.000	0.000
85	A	105	TYR	0	0.005	0.016	16.868	1.616	1.616	0.000	0.000	0.000	0.000
86	A	106	GLU	-1	-0.765	-0.844	18.405	-13.360	-13.360	0.000	0.000	0.000	0.000
87	A	107	ASP	-1	-0.800	-0.841	19.104	-16.224	-16.224	0.000	0.000	0.000	0.000
88	A	108	PHE	0	-0.012	-0.008	14.085	-0.331	-0.331	0.000	0.000	0.000	0.000
89	A	109	LEU	0	-0.057	-0.006	15.260	-1.127	-1.127	0.000	0.000	0.000	0.000
90	A	110	GLU	-1	-0.884	-0.906	13.090	-21.545	-21.545	0.000	0.000	0.000	0.000
91	A	111	TYR	0	-0.068	-0.032	8.897	1.559	1.559	0.000	0.000	0.000	0.000
92	A	112	HIS	0	-0.073	-0.031	5.623	-3.359	-3.359	0.000	0.000	0.000	0.000
93	A	113	ASP	-1	-0.690	-0.789	5.282	-29.336	-29.336	0.000	0.000	0.000	0.000
94	A	114	VAL	0	-0.001	0.016	4.649	-10.749	-10.682	-0.001	-0.010	-0.055	0.000
95	A	115	ARG	1	0.864	0.941	5.813	30.500	30.500	0.000	0.000	0.000	0.000
96	A	116	VAL	0	0.037	0.020	7.490	-1.186	-1.186	0.000	0.000	0.000	0.000
97	A	117	VAL	0	-0.051	-0.020	9.229	0.933	0.933	0.000	0.000	0.000	0.000
98	A	118	LEU	0	0.015	0.000	12.023	0.039	0.039	0.000	0.000	0.000	0.000
99	A	119	ASP	-1	-0.811	-0.879	15.707	-17.322	-17.322	0.000	0.000	0.000	0.000
100	A	120	PHE	0	-0.083	-0.059	18.008	0.114	0.114	0.000	0.000	0.000	0.000
101	A	121	ILE	-1	-0.880	-0.913	21.575	-11.469	-11.469	0.000	0.000	0.000	0.000
102	A	301	HOH	0	-0.038	-0.030	19.812	0.300	0.300	0.000	0.000	0.000	0.000
103	A	302	HOH	0	-0.015	-0.016	21.615	-0.075	-0.075	0.000	0.000	0.000	0.000
104	A	303	HOH	0	-0.031	-0.025	17.384	0.370	0.370	0.000	0.000	0.000	0.000
105	A	304	HOH	0	-0.003	-0.008	15.083	-0.326	-0.326	0.000	0.000	0.000	0.000
106	A	305	HOH	0	0.018	0.009	8.091	1.544	1.544	0.000	0.000	0.000	0.000
107	A	306	HOH	0	-0.016	-0.015	12.567	0.335	0.335	0.000	0.000	0.000	0.000
108	A	307	HOH	0	-0.032	-0.038	25.141	-0.115	-0.115	0.000	0.000	0.000	0.000
109	A	308	HOH	0	0.005	-0.010	17.717	0.100	0.100	0.000	0.000	0.000	0.000
110	A	309	HOH	0	-0.008	-0.011	5.884	1.577	1.577	0.000	0.000	0.000	0.000
111	A	310	HOH	0	0.016	0.000	15.762	0.086	0.086	0.000	0.000	0.000	0.000
112	A	311	HOH	0	0.001	-0.018	20.913	0.188	0.188	0.000	0.000	0.000	0.000
113	A	312	HOH	0	0.009	0.014	13.441	-0.746	-0.746	0.000	0.000	0.000	0.000
114	A	313	HOH	0	-0.011	-0.012	26.431	-0.060	-0.060	0.000	0.000	0.000	0.000
115	A	314	HOH	0	0.001	-0.009	7.952	-1.125	-1.125	0.000	0.000	0.000	0.000
116	A	315	HOH	0	-0.022	-0.011	25.882	0.087	0.087	0.000	0.000	0.000	0.000
117	A	316	HOH	0	-0.036	-0.044	16.793	0.091	0.091	0.000	0.000	0.000	0.000
118	A	317	HOH	0	-0.044	-0.033	29.288	0.101	0.101	0.000	0.000	0.000	0.000
119	A	318	HOH	0	-0.056	-0.045	22.366	0.144	0.144	0.000	0.000	0.000	0.000
120	A	319	HOH	0	0.005	0.001	2.418	-17.618	-17.132	3.817	-2.155	-2.148	-0.020
121	A	320	HOH	0	-0.025	-0.029	6.872	-0.666	-0.666	0.000	0.000	0.000	0.000
122	A	321	HOH	0	-0.016	-0.012	28.460	-0.164	-0.164	0.000	0.000	0.000	0.000
123	A	322	HOH	0	-0.009	-0.015	19.319	0.044	0.044	0.000	0.000	0.000	0.000
124	A	323	HOH	0	-0.025	-0.028	9.419	-0.091	-0.091	0.000	0.000	0.000	0.000
125	A	324	HOH	0	-0.011	-0.021	20.614	0.065	0.065	0.000	0.000	0.000	0.000
126	A	325	HOH	0	-0.007	-0.036	22.323	-0.116	-0.116	0.000	0.000	0.000	0.000
127	A	326	HOH	0	-0.036	-0.023	25.178	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	327	HOH	0	-0.011	-0.004	20.489	-0.174	-0.174	0.000	0.000	0.000	0.000
129	A	328	HOH	0	0.026	0.022	15.315	-0.181	-0.181	0.000	0.000	0.000	0.000
130	A	329	HOH	0	-0.047	-0.047	16.359	0.343	0.343	0.000	0.000	0.000	0.000
131	A	330	HOH	0	-0.011	-0.026	17.264	-0.553	-0.553	0.000	0.000	0.000	0.000
132	A	331	HOH	0	-0.003	0.001	25.177	-0.239	-0.239	0.000	0.000	0.000	0.000
133	A	332	HOH	0	-0.027	-0.027	25.988	0.183	0.183	0.000	0.000	0.000	0.000
134	A	333	HOH	0	0.028	0.018	16.401	-0.198	-0.198	0.000	0.000	0.000	0.000
135	A	334	HOH	0	-0.019	-0.024	5.767	1.059	1.059	0.000	0.000	0.000	0.000
136	A	335	HOH	0	-0.041	-0.032	17.034	0.304	0.304	0.000	0.000	0.000	0.000
137	A	336	HOH	0	-0.016	-0.020	7.656	2.235	2.235	0.000	0.000	0.000	0.000
138	A	337	HOH	0	-0.019	-0.018	27.403	0.079	0.079	0.000	0.000	0.000	0.000
139	A	338	HOH	0	0.012	-0.003	15.289	-0.438	-0.438	0.000	0.000	0.000	0.000
140	A	339	HOH	0	-0.011	-0.009	11.355	-0.480	-0.480	0.000	0.000	0.000	0.000
141	A	340	HOH	0	-0.027	-0.029	19.690	-0.336	-0.336	0.000	0.000	0.000	0.000
142	A	341	HOH	0	0.048	0.020	28.303	-0.071	-0.071	0.000	0.000	0.000	0.000
143	A	342	HOH	0	-0.003	-0.012	28.542	0.045	0.045	0.000	0.000	0.000	0.000
144	A	343	HOH	0	0.002	-0.028	25.550	-0.135	-0.135	0.000	0.000	0.000	0.000
145	A	344	HOH	0	-0.001	-0.015	20.166	0.198	0.198	0.000	0.000	0.000	0.000
146	A	345	HOH	0	-0.014	-0.016	20.139	-0.095	-0.095	0.000	0.000	0.000	0.000
147	A	346	HOH	0	0.031	0.009	21.172	-0.169	-0.169	0.000	0.000	0.000	0.000
148	A	347	HOH	0	-0.041	-0.028	13.465	0.383	0.383	0.000	0.000	0.000	0.000
149	A	348	HOH	0	0.001	-0.005	14.813	-0.500	-0.500	0.000	0.000	0.000	0.000
150	A	349	HOH	0	0.003	-0.009	4.580	-1.535	-1.483	-0.001	-0.003	-0.047	0.000
151	A	350	HOH	0	0.006	0.004	9.950	-0.163	-0.163	0.000	0.000	0.000	0.000
152	A	351	HOH	0	-0.023	-0.016	20.697	-0.169	-0.169	0.000	0.000	0.000	0.000
153	A	352	HOH	0	-0.036	-0.025	15.245	0.163	0.163	0.000	0.000	0.000	0.000
154	A	353	HOH	0	-0.067	-0.047	16.050	-0.098	-0.098	0.000	0.000	0.000	0.000
155	A	354	HOH	0	0.006	-0.010	27.104	-0.161	-0.161	0.000	0.000	0.000	0.000
156	A	355	HOH	0	0.027	0.011	22.083	0.167	0.167	0.000	0.000	0.000	0.000
157	A	356	HOH	0	0.010	0.002	18.964	-0.034	-0.034	0.000	0.000	0.000	0.000
158	A	357	HOH	0	0.013	-0.002	6.569	-2.999	-2.999	0.000	0.000	0.000	0.000
159	A	358	HOH	0	-0.032	-0.035	17.901	0.132	0.132	0.000	0.000	0.000	0.000
160	A	359	HOH	0	-0.031	-0.025	26.916	0.149	0.149	0.000	0.000	0.000	0.000
161	A	360	HOH	0	-0.003	-0.004	24.318	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	361	HOH	0	-0.049	-0.042	2.980	-5.239	-3.788	0.218	-0.951	-0.718	-0.009
163	A	362	HOH	0	-0.021	-0.032	24.746	-0.071	-0.071	0.000	0.000	0.000	0.000
164	A	363	HOH	0	-0.019	-0.017	20.005	0.113	0.113	0.000	0.000	0.000	0.000
165	A	364	HOH	0	-0.028	-0.023	28.922	0.040	0.040	0.000	0.000	0.000	0.000
166	A	365	HOH	0	0.018	0.004	13.041	-0.495	-0.495	0.000	0.000	0.000	0.000
167	A	366	HOH	0	0.033	0.019	19.898	-0.237	-0.237	0.000	0.000	0.000	0.000
168	A	367	HOH	0	-0.015	-0.007	7.112	1.431	1.431	0.000	0.000	0.000	0.000
169	A	368	HOH	0	0.005	-0.002	4.807	0.175	0.175	0.000	0.000	0.000	0.000
170	A	369	HOH	0	-0.006	-0.004	12.490	0.040	0.040	0.000	0.000	0.000	0.000
171	A	370	HOH	0	-0.006	-0.029	18.307	0.229	0.229	0.000	0.000	0.000	0.000
172	A	371	HOH	0	0.041	0.025	17.927	-0.224	-0.224	0.000	0.000	0.000	0.000
173	A	372	HOH	0	0.002	-0.008	18.939	-0.133	-0.133	0.000	0.000	0.000	0.000
174	A	373	HOH	0	0.029	0.006	20.342	0.053	0.053	0.000	0.000	0.000	0.000
175	A	374	HOH	0	0.005	0.005	12.532	-0.578	-0.578	0.000	0.000	0.000	0.000
176	A	375	HOH	0	0.019	0.007	25.632	-0.196	-0.196	0.000	0.000	0.000	0.000
177	A	376	HOH	0	0.005	0.003	17.515	-0.231	-0.231	0.000	0.000	0.000	0.000
178	A	377	HOH	0	0.024	0.015	19.208	0.003	0.003	0.000	0.000	0.000	0.000
179	A	378	HOH	0	0.001	-0.003	22.445	-0.210	-0.210	0.000	0.000	0.000	0.000
180	A	379	HOH	0	-0.008	-0.004	23.962	0.102	0.102	0.000	0.000	0.000	0.000
181	A	380	HOH	0	0.003	0.000	3.450	-7.077	-6.358	0.004	-0.448	-0.275	-0.003
182	A	381	HOH	0	0.033	0.019	17.842	-0.059	-0.059	0.000	0.000	0.000	0.000
183	A	382	HOH	0	0.010	0.008	2.709	-14.913	-13.549	0.601	-1.050	-0.915	-0.012
184	A	383	HOH	0	-0.003	0.002	15.933	-0.512	-0.512	0.000	0.000	0.000	0.000
185	A	384	HOH	0	0.022	0.002	18.913	-0.106	-0.106	0.000	0.000	0.000	0.000
186	A	385	HOH	0	-0.056	-0.030	29.993	0.010	0.010	0.000	0.000	0.000	0.000
187	A	386	HOH	0	0.055	0.032	16.763	0.355	0.355	0.000	0.000	0.000	0.000
188	A	387	HOH	0	0.017	0.012	22.834	-0.133	-0.133	0.000	0.000	0.000	0.000
189	A	388	HOH	0	0.000	0.001	16.321	-0.351	-0.351	0.000	0.000	0.000	0.000
190	A	389	HOH	0	-0.036	-0.022	28.952	0.014	0.014	0.000	0.000	0.000	0.000
191	A	390	HOH	0	-0.020	-0.021	13.910	-0.721	-0.721	0.000	0.000	0.000	0.000
192	A	391	HOH	0	0.023	0.013	25.212	-0.039	-0.039	0.000	0.000	0.000	0.000
193	A	392	HOH	0	0.033	0.024	14.655	-0.316	-0.316	0.000	0.000	0.000	0.000
194	A	393	HOH	0	0.010	0.004	11.911	-0.444	-0.444	0.000	0.000	0.000	0.000
195	A	394	HOH	0	-0.009	-0.003	23.725	0.097	0.097	0.000	0.000	0.000	0.000
196	A	395	HOH	0	-0.011	-0.014	18.341	-0.017	-0.017	0.000	0.000	0.000	0.000
197	A	396	HOH	0	-0.002	-0.006	4.033	2.360	2.400	0.000	-0.006	-0.034	0.000
198	A	397	HOH	0	-0.012	-0.011	2.044	-16.795	-16.929	4.922	-2.438	-2.349	-0.024
199	A	398	HOH	0	0.012	0.000	29.721	-0.021	-0.021	0.000	0.000	0.000	0.000
200	A	399	HOH	0	0.002	-0.006	23.945	-0.276	-0.276	0.000	0.000	0.000	0.000
201	A	400	HOH	0	-0.021	-0.020	8.992	0.179	0.179	0.000	0.000	0.000	0.000
202	A	401	HOH	0	-0.037	-0.025	13.558	-0.764	-0.764	0.000	0.000	0.000	0.000
203	A	402	HOH	0	-0.023	-0.013	20.624	-0.174	-0.174	0.000	0.000	0.000	0.000
204	A	403	HOH	0	0.019	0.010	19.956	-0.163	-0.163	0.000	0.000	0.000	0.000
205	A	404	HOH	0	0.016	0.008	13.976	-0.478	-0.478	0.000	0.000	0.000	0.000
206	A	405	HOH	0	0.020	0.005	18.757	-0.088	-0.088	0.000	0.000	0.000	0.000
207	A	406	HOH	0	0.039	0.032	23.177	-0.179	-0.179	0.000	0.000	0.000	0.000
208	A	407	HOH	0	0.039	0.026	7.970	0.139	0.139	0.000	0.000	0.000	0.000
209	A	408	HOH	0	0.004	0.003	18.824	0.057	0.057	0.000	0.000	0.000	0.000
210	A	409	HOH	0	0.005	0.004	18.040	-0.331	-0.331	0.000	0.000	0.000	0.000
211	A	410	HOH	0	0.002	-0.003	16.589	-0.546	-0.546	0.000	0.000	0.000	0.000
212	A	411	HOH	0	0.014	0.011	17.300	-0.080	-0.080	0.000	0.000	0.000	0.000
213	A	412	HOH	0	-0.055	-0.033	25.738	-0.083	-0.083	0.000	0.000	0.000	0.000
214	A	413	HOH	0	0.017	0.006	15.304	-0.507	-0.507	0.000	0.000	0.000	0.000
215	A	414	HOH	0	0.030	0.009	3.730	-2.595	-2.511	0.000	-0.021	-0.063	0.000
216	A	415	HOH	0	0.010	0.005	22.700	0.035	0.035	0.000	0.000	0.000	0.000
217	A	416	HOH	0	-0.010	-0.016	12.059	-0.551	-0.551	0.000	0.000	0.000	0.000
218	A	417	HOH	0	-0.023	-0.011	5.244	-0.409	-0.409	0.000	0.000	0.000	0.000
219	A	418	HOH	0	-0.020	-0.019	29.748	0.057	0.057	0.000	0.000	0.000	0.000
220	A	419	HOH	0	0.067	0.046	18.905	0.065	0.065	0.000	0.000	0.000	0.000
221	A	420	HOH	0	0.010	0.011	25.618	0.212	0.212	0.000	0.000	0.000	0.000
222	A	421	HOH	0	-0.007	-0.004	19.280	-0.162	-0.162	0.000	0.000	0.000	0.000
223	A	422	HOH	0	-0.022	-0.016	19.669	-0.219	-0.219	0.000	0.000	0.000	0.000
224	A	423	HOH	0	-0.001	0.000	35.566	0.105	0.105	0.000	0.000	0.000	0.000
225	A	424	HOH	0	0.006	-0.006	23.384	0.201	0.201	0.000	0.000	0.000	0.000
226	A	425	HOH	0	0.000	0.000	31.121	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	426	HOH	0	-0.029	-0.023	17.507	0.197	0.197	0.000	0.000	0.000	0.000
228	A	427	HOH	0	0.027	0.015	23.185	-0.023	-0.023	0.000	0.000	0.000	0.000
229	A	428	HOH	0	0.007	0.015	18.843	-0.317	-0.317	0.000	0.000	0.000	0.000
230	A	429	HOH	0	-0.007	-0.006	25.962	-0.137	-0.137	0.000	0.000	0.000	0.000
231	A	430	HOH	0	-0.002	-0.006	28.126	0.113	0.113	0.000	0.000	0.000	0.000
232	A	431	HOH	0	-0.001	0.006	25.125	-0.017	-0.017	0.000	0.000	0.000	0.000
233	A	432	HOH	0	-0.006	-0.001	28.750	-0.150	-0.150	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:18:GLN )