FMO DATABASE

FMODB ID: R1288

Calculation Name: 6ZCO-A-Xray154

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 6ZCO

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTC9

Base Structure: X-ray

Registration Date: 2020-08-31

Reference: .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	OptH
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	270
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1246725.977765
FMO2-HF: Nuclear repulsion	1189224.42159
FMO2-HF: Total energy	-57501.556174
FMO2-MP2: Total energy	-57666.812352

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:247:THR )

Summations of interaction energy for fragment #1(A:247:THR )

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.
105.202	106.932	0.056	-0.558	-1.227	0.001

Interaction energy analysis for fragmet #1(A:247:THR )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.927 / q_NPA : 0.940

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	249	LYS	1	0.965	1.012	2.984	54.544	56.274	0.056	-0.558	-1.227	0.001
4	A	250	SER	0	0.058	0.049	6.210	4.396	4.396	0.000	0.000	0.000	0.000
5	A	251	ALA	0	0.055	0.009	9.039	0.536	0.536	0.000	0.000	0.000	0.000
6	A	252	ALA	0	0.038	0.027	12.261	1.090	1.090	0.000	0.000	0.000	0.000
7	A	253	GLU	-1	-0.815	-0.899	6.628	-41.085	-41.085	0.000	0.000	0.000	0.000
8	A	254	ALA	0	-0.041	-0.002	10.541	1.046	1.046	0.000	0.000	0.000	0.000
9	A	255	SER	0	0.015	-0.002	11.937	0.902	0.902	0.000	0.000	0.000	0.000
10	A	256	LYS	1	0.990	1.017	12.152	22.742	22.742	0.000	0.000	0.000	0.000
11	A	257	LYS	1	0.820	0.955	10.694	23.508	23.508	0.000	0.000	0.000	0.000
12	A	258	PRO	0	0.051	0.025	15.426	0.481	0.481	0.000	0.000	0.000	0.000
13	A	259	ARG	1	0.944	0.948	18.331	11.436	11.436	0.000	0.000	0.000	0.000
14	A	260	GLN	0	0.060	0.023	19.816	-0.385	-0.385	0.000	0.000	0.000	0.000
15	A	261	LYS	1	0.843	0.927	15.885	14.678	14.678	0.000	0.000	0.000	0.000
16	A	262	ARG	1	0.798	0.902	15.086	14.677	14.677	0.000	0.000	0.000	0.000
17	A	263	THR	0	0.027	0.022	12.640	1.076	1.076	0.000	0.000	0.000	0.000
18	A	264	ALA	0	0.009	0.014	14.006	-1.065	-1.065	0.000	0.000	0.000	0.000
19	A	265	THR	0	-0.039	-0.019	11.866	0.173	0.173	0.000	0.000	0.000	0.000
20	A	266	LYS	1	1.016	1.010	15.094	17.342	17.342	0.000	0.000	0.000	0.000
21	A	267	ALA	0	-0.022	0.016	12.469	0.709	0.709	0.000	0.000	0.000	0.000
22	A	268	TYR	0	-0.026	-0.030	14.203	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	269	ASN	0	0.028	0.035	15.932	0.284	0.284	0.000	0.000	0.000	0.000
24	A	270	VAL	0	0.084	0.024	18.882	-0.062	-0.062	0.000	0.000	0.000	0.000
25	A	271	THR	0	-0.014	0.022	21.417	0.514	0.514	0.000	0.000	0.000	0.000
26	A	272	GLN	0	0.026	0.039	18.942	-0.409	-0.409	0.000	0.000	0.000	0.000
27	A	273	ALA	0	0.002	0.012	17.900	0.051	0.051	0.000	0.000	0.000	0.000
28	A	274	PHE	0	-0.062	-0.040	18.695	0.242	0.242	0.000	0.000	0.000	0.000
29	A	275	GLY	0	0.078	0.065	23.046	0.543	0.543	0.000	0.000	0.000	0.000
30	A	276	ARG	1	0.957	0.955	25.875	10.788	10.788	0.000	0.000	0.000	0.000
31	A	277	ARG	1	0.830	0.930	25.933	11.530	11.530	0.000	0.000	0.000	0.000
32	A	278	GLY	0	-0.008	-0.012	30.036	0.121	0.121	0.000	0.000	0.000	0.000
33	A	279	PRO	0	-0.013	-0.003	33.586	-0.104	-0.104	0.000	0.000	0.000	0.000
34	A	280	GLU	-1	-0.863	-0.902	35.083	-7.924	-7.924	0.000	0.000	0.000	0.000
35	A	281	GLN	0	0.047	0.019	34.528	-0.191	-0.191	0.000	0.000	0.000	0.000
36	A	282	THR	0	-0.047	-0.008	32.145	-0.285	-0.285	0.000	0.000	0.000	0.000
37	A	283	GLN	0	-0.053	-0.008	30.172	-0.214	-0.214	0.000	0.000	0.000	0.000
38	A	284	GLY	0	-0.001	0.014	28.200	0.089	0.089	0.000	0.000	0.000	0.000
39	A	285	ASN	0	0.051	0.002	29.260	-0.273	-0.273	0.000	0.000	0.000	0.000
40	A	286	PHE	0	0.002	0.006	25.980	0.081	0.081	0.000	0.000	0.000	0.000
41	A	287	GLY	0	-0.013	-0.014	26.796	-0.503	-0.503	0.000	0.000	0.000	0.000
42	A	288	ASP	-1	-0.707	-0.841	27.716	-10.572	-10.572	0.000	0.000	0.000	0.000
43	A	289	GLN	0	0.020	0.046	27.022	-0.383	-0.383	0.000	0.000	0.000	0.000
44	A	290	GLU	-1	-0.860	-0.895	25.069	-11.531	-11.531	0.000	0.000	0.000	0.000
45	A	291	LEU	0	0.027	0.020	21.918	-0.664	-0.664	0.000	0.000	0.000	0.000
46	A	292	ILE	0	-0.040	-0.013	22.165	-0.812	-0.812	0.000	0.000	0.000	0.000
47	A	293	ARG	1	0.926	0.957	21.828	11.311	11.311	0.000	0.000	0.000	0.000
48	A	294	GLN	0	0.043	0.053	18.814	-1.036	-1.036	0.000	0.000	0.000	0.000
49	A	295	GLY	0	0.009	0.008	17.588	-1.006	-1.006	0.000	0.000	0.000	0.000
50	A	296	THR	0	-0.009	-0.025	14.742	0.030	0.030	0.000	0.000	0.000	0.000
51	A	297	ASP	-1	-0.790	-0.882	13.980	-20.592	-20.592	0.000	0.000	0.000	0.000
52	A	298	TYR	0	-0.078	-0.055	16.752	0.301	0.301	0.000	0.000	0.000	0.000
53	A	299	LYS	1	0.985	1.009	20.461	11.096	11.096	0.000	0.000	0.000	0.000
54	A	300	HIS	0	0.031	0.007	22.296	-0.098	-0.098	0.000	0.000	0.000	0.000
55	A	301	TRP	0	-0.023	-0.012	18.121	0.404	0.404	0.000	0.000	0.000	0.000
56	A	302	PRO	0	0.030	0.024	19.585	0.224	0.224	0.000	0.000	0.000	0.000
57	A	303	GLN	0	0.022	0.002	21.805	0.045	0.045	0.000	0.000	0.000	0.000
58	A	304	ILE	0	0.014	0.023	23.761	0.439	0.439	0.000	0.000	0.000	0.000
59	A	305	ALA	0	-0.021	-0.021	20.763	0.275	0.275	0.000	0.000	0.000	0.000
60	A	306	GLN	0	-0.027	0.013	22.676	0.093	0.093	0.000	0.000	0.000	0.000
61	A	307	PHE	0	0.015	0.007	25.118	0.284	0.284	0.000	0.000	0.000	0.000
62	A	308	ALA	0	-0.044	-0.007	22.789	0.244	0.244	0.000	0.000	0.000	0.000
63	A	309	PRO	0	0.003	0.014	24.735	-0.081	-0.081	0.000	0.000	0.000	0.000
64	A	310	SER	0	0.062	0.039	22.843	-0.439	-0.439	0.000	0.000	0.000	0.000
65	A	311	ALA	0	-0.028	-0.041	22.229	0.247	0.247	0.000	0.000	0.000	0.000
66	A	312	SER	0	0.001	-0.003	24.116	0.388	0.388	0.000	0.000	0.000	0.000
67	A	313	ALA	0	0.089	0.033	26.989	0.377	0.377	0.000	0.000	0.000	0.000
68	A	314	PHE	0	-0.039	0.003	26.218	0.274	0.274	0.000	0.000	0.000	0.000
69	A	315	PHE	0	0.029	0.003	26.011	0.206	0.206	0.000	0.000	0.000	0.000
70	A	316	GLY	0	-0.019	0.016	30.141	0.301	0.301	0.000	0.000	0.000	0.000
71	A	317	MET	0	-0.034	-0.003	29.939	0.284	0.284	0.000	0.000	0.000	0.000
72	A	318	SER	0	-0.013	-0.006	30.780	0.256	0.256	0.000	0.000	0.000	0.000
73	A	319	ARG	1	0.876	0.920	33.699	7.672	7.672	0.000	0.000	0.000	0.000
74	A	320	ILE	0	0.021	0.005	31.187	-0.191	-0.191	0.000	0.000	0.000	0.000
75	A	321	GLY	0	0.028	0.024	34.551	0.311	0.311	0.000	0.000	0.000	0.000
76	A	322	MET	0	-0.050	-0.018	32.448	-0.337	-0.337	0.000	0.000	0.000	0.000
77	A	323	GLU	-1	-0.884	-0.935	35.461	-7.793	-7.793	0.000	0.000	0.000	0.000
78	A	324	VAL	0	-0.014	-0.007	35.840	-0.281	-0.281	0.000	0.000	0.000	0.000
79	A	325	THR	0	0.044	0.029	35.801	0.186	0.186	0.000	0.000	0.000	0.000
80	A	326	PRO	0	0.057	0.036	37.509	-0.132	-0.132	0.000	0.000	0.000	0.000
81	A	327	SER	0	-0.035	-0.012	33.146	-0.171	-0.171	0.000	0.000	0.000	0.000
82	A	328	GLY	0	0.034	0.020	32.833	-0.332	-0.332	0.000	0.000	0.000	0.000
83	A	329	THR	0	-0.011	-0.009	32.654	0.356	0.356	0.000	0.000	0.000	0.000
84	A	330	TRP	0	-0.073	-0.029	29.016	-0.612	-0.612	0.000	0.000	0.000	0.000
85	A	331	LEU	0	-0.018	-0.004	28.356	0.220	0.220	0.000	0.000	0.000	0.000
86	A	332	THR	0	-0.009	-0.011	30.670	-0.305	-0.305	0.000	0.000	0.000	0.000
87	A	333	TYR	0	-0.005	-0.021	27.315	-0.037	-0.037	0.000	0.000	0.000	0.000
88	A	334	THR	0	0.026	0.018	32.675	0.003	0.003	0.000	0.000	0.000	0.000
89	A	335	GLY	0	0.037	0.013	34.114	0.004	0.004	0.000	0.000	0.000	0.000
90	A	336	ALA	0	-0.018	0.001	34.647	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	337	ILE	0	-0.018	-0.009	29.389	0.008	0.008	0.000	0.000	0.000	0.000
92	A	338	LYS	1	0.941	0.976	33.596	7.528	7.528	0.000	0.000	0.000	0.000
93	A	339	LEU	0	0.016	0.009	33.303	-0.168	-0.168	0.000	0.000	0.000	0.000
94	A	340	ASP	-1	-0.827	-0.913	34.744	-7.916	-7.916	0.000	0.000	0.000	0.000
95	A	341	ASP	-1	-0.899	-0.959	36.486	-7.461	-7.461	0.000	0.000	0.000	0.000
96	A	342	LYS	1	0.946	0.969	38.898	7.192	7.192	0.000	0.000	0.000	0.000
97	A	343	ASP	-1	-0.737	-0.839	32.524	-9.258	-9.258	0.000	0.000	0.000	0.000
98	A	344	PRO	0	0.010	0.024	35.052	0.142	0.142	0.000	0.000	0.000	0.000
99	A	345	ASN	0	-0.032	-0.006	31.773	0.151	0.151	0.000	0.000	0.000	0.000
100	A	346	PHE	0	0.015	0.021	34.112	-0.108	-0.108	0.000	0.000	0.000	0.000
101	A	347	LYS	1	0.938	0.971	35.964	7.417	7.417	0.000	0.000	0.000	0.000
102	A	348	ASP	-1	-0.748	-0.847	32.593	-8.878	-8.878	0.000	0.000	0.000	0.000
103	A	349	GLN	0	-0.048	-0.020	30.710	-0.025	-0.025	0.000	0.000	0.000	0.000
104	A	350	VAL	0	-0.011	0.002	32.648	-0.140	-0.140	0.000	0.000	0.000	0.000
105	A	351	ILE	0	-0.056	-0.015	34.152	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	352	LEU	0	-0.053	-0.019	27.141	-0.104	-0.104	0.000	0.000	0.000	0.000
107	A	353	LEU	0	-0.005	-0.016	29.251	-0.209	-0.209	0.000	0.000	0.000	0.000
108	A	354	ASN	0	-0.009	-0.012	31.766	-0.095	-0.095	0.000	0.000	0.000	0.000
109	A	355	LYS	1	0.840	0.929	31.414	9.638	9.638	0.000	0.000	0.000	0.000
110	A	356	HIS	0	0.044	0.014	27.250	-0.081	-0.081	0.000	0.000	0.000	0.000
111	A	357	ILE	0	0.042	0.020	30.772	-0.191	-0.191	0.000	0.000	0.000	0.000
112	A	358	ASP	-1	-0.730	-0.805	33.040	-8.342	-8.342	0.000	0.000	0.000	0.000
113	A	359	ALA	0	-0.020	0.014	31.482	0.194	0.194	0.000	0.000	0.000	0.000
114	A	360	TYR	0	0.015	-0.015	31.896	0.149	0.149	0.000	0.000	0.000	0.000
115	A	361	LYS	1	0.856	0.944	33.516	8.169	8.169	0.000	0.000	0.000	0.000
116	A	362	THR	0	0.026	0.021	36.283	0.101	0.101	0.000	0.000	0.000	0.000
117	A	363	PHE	0	-0.070	-0.012	29.969	-0.192	-0.192	0.000	0.000	0.000	0.000
118	A	364	PRO	-1	-0.855	-0.874	33.877	-8.658	-8.658	0.000	0.000	0.000	0.000
119	A	401	HOH	0	-0.024	-0.056	31.844	-0.058	-0.058	0.000	0.000	0.000	0.000
120	A	402	HOH	0	-0.028	-0.049	36.859	-0.036	-0.036	0.000	0.000	0.000	0.000
121	A	403	HOH	0	-0.005	0.000	26.388	-0.196	-0.196	0.000	0.000	0.000	0.000
122	A	404	HOH	0	-0.066	-0.080	22.351	-0.094	-0.094	0.000	0.000	0.000	0.000
123	A	405	HOH	0	-0.051	-0.084	35.671	0.004	0.004	0.000	0.000	0.000	0.000
124	A	406	HOH	0	-0.031	-0.039	38.677	0.045	0.045	0.000	0.000	0.000	0.000
125	A	407	HOH	0	-0.052	-0.060	33.154	-0.136	-0.136	0.000	0.000	0.000	0.000
126	A	408	HOH	0	-0.051	-0.046	17.120	-0.140	-0.140	0.000	0.000	0.000	0.000
127	A	409	HOH	0	-0.015	-0.035	31.890	-0.135	-0.135	0.000	0.000	0.000	0.000
128	A	410	HOH	0	-0.045	-0.037	37.073	0.039	0.039	0.000	0.000	0.000	0.000
129	A	411	HOH	0	0.001	0.013	19.500	-0.347	-0.347	0.000	0.000	0.000	0.000
130	A	412	HOH	0	-0.035	-0.023	28.178	-0.021	-0.021	0.000	0.000	0.000	0.000
131	A	413	HOH	0	-0.028	-0.032	14.124	0.020	0.020	0.000	0.000	0.000	0.000
132	A	414	HOH	0	-0.007	0.011	35.740	0.120	0.120	0.000	0.000	0.000	0.000
133	A	415	HOH	0	0.001	0.004	34.296	0.127	0.127	0.000	0.000	0.000	0.000
134	A	416	HOH	0	-0.061	-0.053	13.330	-0.382	-0.382	0.000	0.000	0.000	0.000
135	A	417	HOH	0	-0.004	-0.014	38.624	-0.077	-0.077	0.000	0.000	0.000	0.000
136	A	418	HOH	0	-0.036	-0.038	10.665	-1.012	-1.012	0.000	0.000	0.000	0.000
137	A	419	HOH	0	-0.044	-0.040	17.611	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	420	HOH	0	0.026	0.026	17.740	-0.106	-0.106	0.000	0.000	0.000	0.000
139	A	421	HOH	0	-0.069	-0.046	31.219	-0.021	-0.021	0.000	0.000	0.000	0.000
140	A	422	HOH	0	-0.010	-0.006	19.173	0.365	0.365	0.000	0.000	0.000	0.000
141	A	423	HOH	0	-0.011	-0.020	38.168	0.033	0.033	0.000	0.000	0.000	0.000
142	A	424	HOH	0	0.070	0.047	28.637	-0.197	-0.197	0.000	0.000	0.000	0.000
143	A	425	HOH	0	-0.022	-0.010	36.925	0.058	0.058	0.000	0.000	0.000	0.000
144	A	426	HOH	0	-0.004	0.001	9.208	0.458	0.458	0.000	0.000	0.000	0.000
145	A	427	HOH	0	-0.058	-0.041	27.882	-0.108	-0.108	0.000	0.000	0.000	0.000
146	A	428	HOH	0	-0.058	-0.049	17.781	0.213	0.213	0.000	0.000	0.000	0.000
147	A	429	HOH	0	-0.002	0.000	22.036	0.218	0.218	0.000	0.000	0.000	0.000
148	A	430	HOH	0	-0.001	-0.015	34.075	-0.100	-0.100	0.000	0.000	0.000	0.000
149	A	431	HOH	0	-0.043	-0.032	15.817	-0.284	-0.284	0.000	0.000	0.000	0.000
150	A	432	HOH	0	-0.053	-0.040	8.057	1.323	1.323	0.000	0.000	0.000	0.000
151	A	433	HOH	0	0.007	0.008	39.272	-0.075	-0.075	0.000	0.000	0.000	0.000
152	A	434	HOH	0	-0.065	-0.050	23.637	0.239	0.239	0.000	0.000	0.000	0.000
153	A	435	HOH	0	0.021	0.020	41.957	-0.030	-0.030	0.000	0.000	0.000	0.000
154	A	436	HOH	0	-0.007	-0.016	37.037	0.107	0.107	0.000	0.000	0.000	0.000
155	A	437	HOH	0	-0.084	-0.052	38.839	0.016	0.016	0.000	0.000	0.000	0.000
156	A	438	HOH	0	0.052	0.047	40.062	-0.016	-0.016	0.000	0.000	0.000	0.000
157	A	439	HOH	0	0.001	0.009	12.258	-0.230	-0.230	0.000	0.000	0.000	0.000
158	A	440	HOH	0	-0.061	-0.042	34.052	0.092	0.092	0.000	0.000	0.000	0.000
159	A	441	HOH	0	-0.020	-0.043	32.905	0.051	0.051	0.000	0.000	0.000	0.000
160	A	442	HOH	0	0.008	-0.002	23.570	-0.072	-0.072	0.000	0.000	0.000	0.000
161	A	443	HOH	0	-0.029	-0.024	37.749	0.050	0.050	0.000	0.000	0.000	0.000
162	A	444	HOH	0	-0.066	-0.048	29.441	-0.079	-0.079	0.000	0.000	0.000	0.000
163	A	445	HOH	0	-0.006	-0.016	22.023	-0.158	-0.158	0.000	0.000	0.000	0.000
164	A	446	HOH	0	-0.007	-0.007	26.947	-0.062	-0.062	0.000	0.000	0.000	0.000
165	A	447	HOH	0	-0.029	-0.026	28.337	0.137	0.137	0.000	0.000	0.000	0.000
166	A	448	HOH	0	-0.013	-0.021	37.571	-0.026	-0.026	0.000	0.000	0.000	0.000
167	A	449	HOH	0	-0.004	0.007	33.708	-0.025	-0.025	0.000	0.000	0.000	0.000
168	A	450	HOH	0	0.013	0.019	34.722	-0.092	-0.092	0.000	0.000	0.000	0.000
169	A	451	HOH	0	-0.009	-0.007	29.401	-0.127	-0.127	0.000	0.000	0.000	0.000
170	A	452	HOH	0	-0.017	-0.019	22.355	-0.068	-0.068	0.000	0.000	0.000	0.000
171	A	453	HOH	0	-0.006	0.004	25.286	0.106	0.106	0.000	0.000	0.000	0.000
172	A	454	HOH	0	-0.026	-0.023	16.372	0.068	0.068	0.000	0.000	0.000	0.000
173	A	455	HOH	0	-0.027	-0.018	36.279	0.020	0.020	0.000	0.000	0.000	0.000
174	A	456	HOH	0	-0.010	-0.014	28.137	-0.057	-0.057	0.000	0.000	0.000	0.000
175	A	457	HOH	0	-0.010	-0.001	38.006	0.042	0.042	0.000	0.000	0.000	0.000
176	A	458	HOH	0	0.013	0.024	32.419	-0.027	-0.027	0.000	0.000	0.000	0.000
177	A	459	HOH	0	-0.037	-0.039	19.363	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	460	HOH	0	0.028	0.033	17.906	0.405	0.405	0.000	0.000	0.000	0.000
179	A	461	HOH	0	0.003	0.006	20.701	0.040	0.040	0.000	0.000	0.000	0.000
180	A	462	HOH	0	0.013	0.035	38.460	0.108	0.108	0.000	0.000	0.000	0.000
181	A	463	HOH	0	0.002	0.004	36.448	0.090	0.090	0.000	0.000	0.000	0.000
182	A	464	HOH	0	-0.050	-0.048	14.131	0.111	0.111	0.000	0.000	0.000	0.000
183	A	465	HOH	0	0.004	0.001	38.152	0.077	0.077	0.000	0.000	0.000	0.000
184	A	466	HOH	0	-0.003	0.003	38.174	-0.055	-0.055	0.000	0.000	0.000	0.000
185	A	467	HOH	0	-0.019	-0.014	30.366	0.088	0.088	0.000	0.000	0.000	0.000
186	A	468	HOH	0	0.053	0.046	37.964	0.002	0.002	0.000	0.000	0.000	0.000
187	A	469	HOH	0	0.029	0.022	21.755	-0.179	-0.179	0.000	0.000	0.000	0.000
188	A	470	HOH	0	-0.009	-0.008	35.805	-0.081	-0.081	0.000	0.000	0.000	0.000
189	A	471	HOH	0	-0.029	-0.021	36.369	0.001	0.001	0.000	0.000	0.000	0.000
190	A	472	HOH	0	-0.046	-0.027	37.670	0.080	0.080	0.000	0.000	0.000	0.000
191	A	473	HOH	0	0.033	0.022	34.310	0.048	0.048	0.000	0.000	0.000	0.000
192	A	474	HOH	0	-0.015	-0.021	12.313	0.584	0.584	0.000	0.000	0.000	0.000
193	A	475	HOH	0	-0.052	-0.034	35.466	0.084	0.084	0.000	0.000	0.000	0.000
194	A	476	HOH	0	-0.006	-0.008	10.821	-0.586	-0.586	0.000	0.000	0.000	0.000
195	A	477	HOH	0	-0.033	-0.019	31.939	-0.128	-0.128	0.000	0.000	0.000	0.000
196	A	478	HOH	0	-0.013	-0.006	30.348	-0.082	-0.082	0.000	0.000	0.000	0.000
197	A	479	HOH	0	0.004	0.002	32.934	-0.101	-0.101	0.000	0.000	0.000	0.000
198	A	480	HOH	0	0.012	0.011	16.700	0.084	0.084	0.000	0.000	0.000	0.000
199	A	481	HOH	0	0.043	0.037	20.555	0.201	0.201	0.000	0.000	0.000	0.000
200	A	482	HOH	0	-0.050	-0.048	35.846	-0.019	-0.019	0.000	0.000	0.000	0.000
201	A	483	HOH	0	0.000	-0.008	16.104	0.396	0.396	0.000	0.000	0.000	0.000
202	A	484	HOH	0	0.020	0.011	38.938	-0.070	-0.070	0.000	0.000	0.000	0.000
203	A	485	HOH	0	-0.019	-0.013	35.785	0.035	0.035	0.000	0.000	0.000	0.000
204	A	486	HOH	0	0.022	0.015	22.632	0.128	0.128	0.000	0.000	0.000	0.000
205	A	487	HOH	0	0.006	0.001	22.463	-0.294	-0.294	0.000	0.000	0.000	0.000
206	A	488	HOH	0	-0.017	-0.011	34.976	0.001	0.001	0.000	0.000	0.000	0.000
207	A	489	HOH	0	0.036	0.022	27.710	0.008	0.008	0.000	0.000	0.000	0.000
208	A	490	HOH	0	-0.015	-0.032	29.051	0.045	0.045	0.000	0.000	0.000	0.000
209	A	491	HOH	0	-0.001	-0.001	29.173	-0.091	-0.091	0.000	0.000	0.000	0.000
210	A	492	HOH	0	0.047	0.023	39.766	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	493	HOH	0	0.062	0.038	29.044	-0.182	-0.182	0.000	0.000	0.000	0.000
212	A	494	HOH	0	0.044	0.044	25.038	-0.183	-0.183	0.000	0.000	0.000	0.000
213	A	495	HOH	0	0.021	0.004	31.403	-0.139	-0.139	0.000	0.000	0.000	0.000
214	A	496	HOH	0	-0.019	-0.009	25.261	-0.154	-0.154	0.000	0.000	0.000	0.000
215	A	497	HOH	0	0.024	0.012	23.466	0.010	0.010	0.000	0.000	0.000	0.000
216	A	498	HOH	0	-0.016	-0.008	12.005	0.003	0.003	0.000	0.000	0.000	0.000
217	A	499	HOH	0	0.012	0.008	23.997	-0.149	-0.149	0.000	0.000	0.000	0.000
218	A	500	HOH	0	0.038	0.023	24.647	0.122	0.122	0.000	0.000	0.000	0.000
219	A	501	HOH	0	-0.004	-0.033	19.718	-0.088	-0.088	0.000	0.000	0.000	0.000
220	A	502	HOH	0	-0.028	-0.044	37.945	0.072	0.072	0.000	0.000	0.000	0.000
221	A	503	HOH	0	0.014	0.018	21.900	-0.122	-0.122	0.000	0.000	0.000	0.000
222	A	504	HOH	0	0.046	0.039	22.626	-0.147	-0.147	0.000	0.000	0.000	0.000
223	A	505	HOH	0	-0.016	0.012	38.107	-0.038	-0.038	0.000	0.000	0.000	0.000
224	A	506	HOH	0	-0.023	-0.009	20.703	-0.236	-0.236	0.000	0.000	0.000	0.000
225	A	507	HOH	0	0.036	0.029	14.030	-0.392	-0.392	0.000	0.000	0.000	0.000
226	A	508	HOH	0	-0.045	-0.041	9.877	-0.458	-0.458	0.000	0.000	0.000	0.000
227	A	509	HOH	0	-0.017	-0.028	15.047	-0.274	-0.274	0.000	0.000	0.000	0.000
228	A	510	HOH	0	0.013	0.003	10.306	-0.210	-0.210	0.000	0.000	0.000	0.000
229	A	511	HOH	0	-0.048	-0.042	19.712	-0.156	-0.156	0.000	0.000	0.000	0.000
230	A	512	HOH	0	0.027	0.030	27.221	0.064	0.064	0.000	0.000	0.000	0.000
231	A	513	HOH	0	0.018	0.011	10.176	-0.608	-0.608	0.000	0.000	0.000	0.000
232	A	514	HOH	0	-0.011	-0.026	21.339	0.230	0.230	0.000	0.000	0.000	0.000
233	A	515	HOH	0	-0.042	-0.072	12.173	-0.136	-0.136	0.000	0.000	0.000	0.000
234	A	516	HOH	0	0.039	0.022	8.467	0.389	0.389	0.000	0.000	0.000	0.000
235	A	517	HOH	0	0.014	0.009	28.886	-0.136	-0.136	0.000	0.000	0.000	0.000
236	A	518	HOH	0	0.016	0.013	30.492	-0.108	-0.108	0.000	0.000	0.000	0.000
237	A	519	HOH	0	-0.019	-0.009	8.224	-0.527	-0.527	0.000	0.000	0.000	0.000
238	A	520	HOH	0	-0.029	-0.031	40.197	0.041	0.041	0.000	0.000	0.000	0.000
239	A	521	HOH	0	0.036	0.024	19.343	-0.109	-0.109	0.000	0.000	0.000	0.000
240	A	522	HOH	0	0.099	0.097	14.493	-0.593	-0.593	0.000	0.000	0.000	0.000
241	A	523	HOH	0	0.021	0.001	29.908	-0.039	-0.039	0.000	0.000	0.000	0.000
242	A	524	HOH	0	0.004	-0.017	38.176	0.064	0.064	0.000	0.000	0.000	0.000
243	A	525	HOH	0	0.030	0.028	14.075	0.442	0.442	0.000	0.000	0.000	0.000
244	A	526	HOH	0	-0.004	0.007	30.982	-0.059	-0.059	0.000	0.000	0.000	0.000
245	A	527	HOH	0	0.018	0.007	19.242	0.232	0.232	0.000	0.000	0.000	0.000
246	A	528	HOH	0	-0.034	-0.028	20.806	0.176	0.176	0.000	0.000	0.000	0.000
247	A	529	HOH	0	0.038	0.019	28.539	0.072	0.072	0.000	0.000	0.000	0.000
248	A	530	HOH	0	-0.001	0.000	25.687	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	531	HOH	0	-0.024	-0.028	26.315	-0.022	-0.022	0.000	0.000	0.000	0.000
250	A	532	HOH	0	-0.013	-0.006	18.690	-0.166	-0.166	0.000	0.000	0.000	0.000
251	A	533	HOH	0	0.004	-0.017	39.396	0.086	0.086	0.000	0.000	0.000	0.000
252	A	534	HOH	0	-0.030	-0.029	21.030	0.185	0.185	0.000	0.000	0.000	0.000
253	A	535	HOH	0	0.003	-0.007	9.761	0.914	0.914	0.000	0.000	0.000	0.000
254	A	536	HOH	0	-0.025	-0.053	40.498	0.042	0.042	0.000	0.000	0.000	0.000
255	A	537	HOH	0	-0.035	-0.030	28.345	-0.030	-0.030	0.000	0.000	0.000	0.000
256	A	538	HOH	0	-0.001	-0.006	39.473	-0.019	-0.019	0.000	0.000	0.000	0.000
257	A	539	HOH	0	0.000	-0.003	41.516	0.010	0.010	0.000	0.000	0.000	0.000
258	A	540	HOH	0	0.005	0.004	41.281	-0.020	-0.020	0.000	0.000	0.000	0.000
259	A	541	HOH	0	-0.038	-0.021	29.413	-0.038	-0.038	0.000	0.000	0.000	0.000
260	A	542	HOH	0	0.015	0.015	40.206	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	543	HOH	0	0.010	0.005	10.047	-0.179	-0.179	0.000	0.000	0.000	0.000
262	A	544	HOH	0	0.000	0.009	20.423	0.158	0.158	0.000	0.000	0.000	0.000
263	A	545	HOH	0	0.036	0.015	39.939	-0.031	-0.031	0.000	0.000	0.000	0.000
264	A	546	HOH	0	0.028	0.016	23.258	-0.128	-0.128	0.000	0.000	0.000	0.000
265	A	547	HOH	0	-0.026	-0.019	41.394	0.061	0.061	0.000	0.000	0.000	0.000
266	A	548	HOH	0	0.059	0.054	19.868	-0.086	-0.086	0.000	0.000	0.000	0.000
267	A	549	HOH	0	0.006	0.002	41.161	-0.016	-0.016	0.000	0.000	0.000	0.000
268	A	550	HOH	0	0.026	0.015	23.188	-0.181	-0.181	0.000	0.000	0.000	0.000
269	A	551	HOH	0	0.045	0.037	17.251	-0.302	-0.302	0.000	0.000	0.000	0.000
270	A	552	HOH	0	0.004	0.001	21.201	-0.299	-0.299	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:247:THR )