FMO DATABASE

FMODB ID: LJL89

Calculation Name: 5RT0-B-Xray89

Preferred Name:

Target Type:

Ligand Name: 6-methyl-1h-indole-2-carboxylic acid

ligand 3-letter code: 4BL

PDB ID: 5RT0

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-09-27

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein and ligand complexes, 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	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	203
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-1777535.78794
FMO2-HF: Nuclear repulsion	1711381.668786
FMO2-HF: Total energy	-66154.119154
FMO2-MP2: Total energy	-66347.123853

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(B:1:SER )

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-1.928	0.606	-0.016	-1.111	-1.408	0.006

Interaction energy analysis for fragmet #1(B:1:SER )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : 0.002

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	B	3	VAL	0	0.037	0.013	3.769	-0.684	1.850	-0.016	-1.111	-1.408	0.006
4	B	4	ASN	0	-0.003	-0.010	6.022	-0.581	-0.581	0.000	0.000	0.000	0.000
5	B	5	SER	0	0.017	0.016	7.976	-0.155	-0.155	0.000	0.000	0.000	0.000
6	B	6	PHE	0	-0.023	-0.013	10.012	0.090	0.090	0.000	0.000	0.000	0.000
7	B	7	SER	0	0.031	0.007	13.787	-0.050	-0.050	0.000	0.000	0.000	0.000
8	B	8	GLY	0	0.025	0.007	15.690	0.050	0.050	0.000	0.000	0.000	0.000
9	B	9	TYR	0	-0.083	-0.057	16.582	0.029	0.029	0.000	0.000	0.000	0.000
10	B	10	LEU	0	0.028	0.027	20.803	-0.022	-0.022	0.000	0.000	0.000	0.000
11	B	11	LYS	1	0.842	0.915	22.834	0.192	0.192	0.000	0.000	0.000	0.000
12	B	12	LEU	0	-0.035	-0.004	24.857	0.006	0.006	0.000	0.000	0.000	0.000
13	B	13	THR	0	0.032	-0.009	26.548	0.001	0.001	0.000	0.000	0.000	0.000
14	B	14	ASP	-1	-0.868	-0.946	25.443	-0.160	-0.160	0.000	0.000	0.000	0.000
15	B	15	ASN	0	-0.049	-0.021	22.451	-0.021	-0.021	0.000	0.000	0.000	0.000
16	B	16	VAL	0	0.023	0.023	22.312	0.010	0.010	0.000	0.000	0.000	0.000
17	B	17	TYR	0	-0.006	0.000	20.603	-0.022	-0.022	0.000	0.000	0.000	0.000
18	B	18	ILE	0	0.013	0.013	22.703	0.021	0.021	0.000	0.000	0.000	0.000
19	B	19	LYS	1	0.851	0.905	17.769	0.078	0.078	0.000	0.000	0.000	0.000
20	B	20	ASN	0	-0.053	-0.015	22.811	0.012	0.012	0.000	0.000	0.000	0.000
21	B	21	ALA	0	0.022	-0.008	19.953	-0.007	-0.007	0.000	0.000	0.000	0.000
22	B	22	ASP	-1	-0.780	-0.871	20.915	0.101	0.101	0.000	0.000	0.000	0.000
23	B	23	ILE	0	0.037	0.005	18.698	0.005	0.005	0.000	0.000	0.000	0.000
24	B	24	VAL	0	0.001	0.004	17.412	0.029	0.029	0.000	0.000	0.000	0.000
25	B	25	GLU	-1	-0.949	-0.974	16.146	0.105	0.105	0.000	0.000	0.000	0.000
26	B	26	GLU	-1	-0.777	-0.865	15.055	-0.056	-0.056	0.000	0.000	0.000	0.000
27	B	27	ALA	0	-0.003	0.000	13.348	-0.006	-0.006	0.000	0.000	0.000	0.000
28	B	28	LYS	1	0.927	0.969	11.424	-0.189	-0.189	0.000	0.000	0.000	0.000
29	B	29	LYS	1	0.793	0.896	10.399	0.130	0.130	0.000	0.000	0.000	0.000
30	B	30	VAL	0	-0.082	-0.038	9.522	-0.065	-0.065	0.000	0.000	0.000	0.000
31	B	31	LYS	1	0.975	1.006	5.103	-0.521	-0.521	0.000	0.000	0.000	0.000
32	B	32	PRO	0	0.013	0.023	7.987	0.147	0.147	0.000	0.000	0.000	0.000
33	B	33	THR	0	0.016	0.003	10.272	0.238	0.238	0.000	0.000	0.000	0.000
34	B	34	VAL	0	-0.016	-0.015	10.986	0.029	0.029	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.007	0.006	14.675	-0.048	-0.048	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.009	-0.003	16.605	0.010	0.010	0.000	0.000	0.000	0.000
37	B	37	ASN	0	0.005	-0.027	20.389	-0.014	-0.014	0.000	0.000	0.000	0.000
38	B	38	ALA	0	-0.007	0.020	22.796	-0.009	-0.009	0.000	0.000	0.000	0.000
39	B	39	ALA	0	0.028	0.030	26.045	0.000	0.000	0.000	0.000	0.000	0.000
40	B	40	ASN	0	0.019	-0.004	27.810	-0.010	-0.010	0.000	0.000	0.000	0.000
41	B	41	VAL	0	0.024	0.007	30.519	0.008	0.008	0.000	0.000	0.000	0.000
42	B	42	TYR	0	0.041	0.020	32.473	0.002	0.002	0.000	0.000	0.000	0.000
43	B	43	LEU	0	-0.039	-0.009	26.430	0.006	0.006	0.000	0.000	0.000	0.000
44	B	44	LYS	1	0.864	0.941	28.955	-0.102	-0.102	0.000	0.000	0.000	0.000
45	B	45	HIS	0	-0.001	-0.004	25.612	-0.019	-0.019	0.000	0.000	0.000	0.000
46	B	46	GLY	0	0.030	0.023	28.370	0.003	0.003	0.000	0.000	0.000	0.000
47	B	47	GLY	0	0.026	0.003	30.341	0.001	0.001	0.000	0.000	0.000	0.000
48	B	48	GLY	0	0.009	0.001	28.954	0.005	0.005	0.000	0.000	0.000	0.000
49	B	49	VAL	0	0.065	0.028	23.011	0.008	0.008	0.000	0.000	0.000	0.000
50	B	50	ALA	0	0.015	0.019	24.127	0.015	0.015	0.000	0.000	0.000	0.000
51	B	51	GLY	0	-0.014	0.007	24.958	0.015	0.015	0.000	0.000	0.000	0.000
52	B	52	ALA	0	-0.039	-0.032	23.482	0.010	0.010	0.000	0.000	0.000	0.000
53	B	53	LEU	0	0.020	0.004	18.744	0.016	0.016	0.000	0.000	0.000	0.000
54	B	54	ASN	0	0.061	0.017	20.731	0.037	0.037	0.000	0.000	0.000	0.000
55	B	55	LYS	1	0.930	0.971	22.752	-0.110	-0.110	0.000	0.000	0.000	0.000
56	B	56	ALA	0	-0.003	0.016	18.461	0.008	0.008	0.000	0.000	0.000	0.000
57	B	57	THR	0	-0.039	-0.014	17.795	0.026	0.026	0.000	0.000	0.000	0.000
58	B	58	ASN	0	-0.022	-0.016	19.651	-0.005	-0.005	0.000	0.000	0.000	0.000
59	B	59	ASN	0	-0.015	-0.009	22.755	-0.011	-0.011	0.000	0.000	0.000	0.000
60	B	60	ALA	0	0.043	0.032	20.387	-0.009	-0.009	0.000	0.000	0.000	0.000
61	B	61	MET	0	0.013	0.020	19.663	-0.013	-0.013	0.000	0.000	0.000	0.000
62	B	62	GLN	0	-0.039	-0.033	22.369	-0.015	-0.015	0.000	0.000	0.000	0.000
63	B	63	VAL	0	-0.010	-0.001	25.321	-0.010	-0.010	0.000	0.000	0.000	0.000
64	B	64	GLU	-1	-0.711	-0.832	20.533	0.282	0.282	0.000	0.000	0.000	0.000
65	B	65	SER	0	-0.023	-0.022	24.709	-0.011	-0.011	0.000	0.000	0.000	0.000
66	B	66	ASP	-1	-0.822	-0.893	26.544	0.111	0.111	0.000	0.000	0.000	0.000
67	B	67	ASP	-1	-0.908	-0.942	27.364	0.149	0.149	0.000	0.000	0.000	0.000
68	B	68	TYR	0	0.044	0.008	26.131	-0.008	-0.008	0.000	0.000	0.000	0.000
69	B	69	ILE	0	-0.033	-0.016	28.406	-0.011	-0.011	0.000	0.000	0.000	0.000
70	B	70	ALA	0	-0.026	0.000	31.675	-0.009	-0.009	0.000	0.000	0.000	0.000
71	B	71	THR	0	-0.037	-0.007	30.250	-0.007	-0.007	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.096	-0.061	28.706	-0.009	-0.009	0.000	0.000	0.000	0.000
73	B	73	GLY	0	-0.017	0.007	32.452	-0.008	-0.008	0.000	0.000	0.000	0.000
74	B	74	PRO	0	-0.054	-0.033	32.660	0.006	0.006	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.032	-0.016	27.737	-0.003	-0.003	0.000	0.000	0.000	0.000
76	B	76	LYS	1	1.002	0.995	32.274	-0.052	-0.052	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.019	-0.002	32.681	0.004	0.004	0.000	0.000	0.000	0.000
78	B	78	GLY	0	0.012	0.016	32.105	-0.005	-0.005	0.000	0.000	0.000	0.000
79	B	79	GLY	0	-0.005	0.016	30.019	-0.003	-0.003	0.000	0.000	0.000	0.000
80	B	80	SER	0	-0.044	-0.053	24.851	0.006	0.006	0.000	0.000	0.000	0.000
81	B	81	CYS	0	-0.015	0.023	24.768	-0.004	-0.004	0.000	0.000	0.000	0.000
82	B	82	VAL	0	0.013	0.014	18.305	0.004	0.004	0.000	0.000	0.000	0.000
83	B	83	LEU	0	-0.005	0.008	20.078	-0.005	-0.005	0.000	0.000	0.000	0.000
84	B	84	SER	0	0.036	0.015	16.375	0.057	0.057	0.000	0.000	0.000	0.000
85	B	85	GLY	0	0.009	0.016	14.437	-0.052	-0.052	0.000	0.000	0.000	0.000
86	B	86	HIS	0	-0.040	-0.033	14.743	0.017	0.017	0.000	0.000	0.000	0.000
87	B	87	ASN	0	-0.059	-0.042	12.521	0.081	0.081	0.000	0.000	0.000	0.000
88	B	88	LEU	0	-0.033	-0.016	12.612	-0.014	-0.014	0.000	0.000	0.000	0.000
89	B	89	ALA	0	0.028	0.017	10.926	-0.027	-0.027	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.909	0.978	9.586	-0.739	-0.739	0.000	0.000	0.000	0.000
91	B	91	HIS	0	0.011	-0.006	11.446	-0.030	-0.030	0.000	0.000	0.000	0.000
92	B	92	CYS	0	-0.031	-0.016	15.101	-0.019	-0.019	0.000	0.000	0.000	0.000
93	B	93	LEU	0	-0.031	0.006	18.034	-0.011	-0.011	0.000	0.000	0.000	0.000
94	B	94	HIS	0	0.051	0.007	20.640	-0.035	-0.035	0.000	0.000	0.000	0.000
95	B	95	VAL	0	0.007	-0.001	23.792	-0.007	-0.007	0.000	0.000	0.000	0.000
96	B	96	VAL	0	-0.032	0.010	26.373	0.000	0.000	0.000	0.000	0.000	0.000
97	B	97	GLY	0	0.035	0.019	30.000	-0.007	-0.007	0.000	0.000	0.000	0.000
98	B	98	PRO	0	-0.001	0.013	31.694	0.005	0.005	0.000	0.000	0.000	0.000
99	B	99	ASN	0	0.010	0.010	34.678	-0.004	-0.004	0.000	0.000	0.000	0.000
100	B	100	VAL	0	0.084	0.038	36.490	0.000	0.000	0.000	0.000	0.000	0.000
101	B	101	ASN	0	-0.042	-0.019	37.417	-0.005	-0.005	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.761	0.880	36.402	-0.052	-0.052	0.000	0.000	0.000	0.000
103	B	103	GLY	0	0.005	0.010	41.097	0.000	0.000	0.000	0.000	0.000	0.000
104	B	104	GLU	-1	-0.832	-0.872	36.840	0.046	0.046	0.000	0.000	0.000	0.000
105	B	105	ASP	-1	-0.810	-0.912	40.529	0.014	0.014	0.000	0.000	0.000	0.000
106	B	106	ILE	0	0.027	0.001	36.523	0.002	0.002	0.000	0.000	0.000	0.000
107	B	107	GLN	0	-0.033	-0.020	37.440	0.001	0.001	0.000	0.000	0.000	0.000
108	B	108	LEU	0	0.019	0.002	35.749	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	109	LEU	0	-0.030	-0.012	31.403	0.004	0.004	0.000	0.000	0.000	0.000
110	B	110	LYS	1	0.880	0.930	31.878	0.014	0.014	0.000	0.000	0.000	0.000
111	B	111	SER	0	0.022	0.003	31.440	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	112	ALA	0	-0.009	-0.003	29.777	0.004	0.004	0.000	0.000	0.000	0.000
113	B	113	TYR	0	0.023	-0.013	26.332	0.008	0.008	0.000	0.000	0.000	0.000
114	B	114	GLU	-1	-0.870	-0.917	26.608	0.003	0.003	0.000	0.000	0.000	0.000
115	B	115	ASN	0	-0.052	-0.016	24.974	0.005	0.005	0.000	0.000	0.000	0.000
116	B	116	PHE	0	0.045	-0.001	22.290	0.013	0.013	0.000	0.000	0.000	0.000
117	B	117	ASN	0	-0.035	-0.015	21.660	-0.013	-0.013	0.000	0.000	0.000	0.000
118	B	118	GLN	0	-0.041	0.005	22.154	-0.009	-0.009	0.000	0.000	0.000	0.000
119	B	119	HIS	0	0.003	0.002	17.265	0.030	0.030	0.000	0.000	0.000	0.000
120	B	120	GLU	-1	-0.838	-0.905	15.591	-0.108	-0.108	0.000	0.000	0.000	0.000
121	B	121	VAL	0	-0.018	-0.011	12.817	-0.042	-0.042	0.000	0.000	0.000	0.000
122	B	122	LEU	0	-0.010	0.027	15.237	0.072	0.072	0.000	0.000	0.000	0.000
123	B	123	LEU	0	-0.004	0.015	14.776	-0.043	-0.043	0.000	0.000	0.000	0.000
124	B	124	ALA	0	0.006	-0.007	17.122	0.034	0.034	0.000	0.000	0.000	0.000
125	B	125	PRO	0	0.000	0.015	20.722	-0.017	-0.017	0.000	0.000	0.000	0.000
126	B	126	LEU	0	0.014	0.004	23.873	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	127	LEU	0	0.014	0.019	25.852	0.007	0.007	0.000	0.000	0.000	0.000
128	B	128	SER	0	0.015	-0.023	28.753	-0.008	-0.008	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.016	0.025	29.975	-0.004	-0.004	0.000	0.000	0.000	0.000
130	B	130	GLY	0	0.032	0.014	31.736	0.007	0.007	0.000	0.000	0.000	0.000
131	B	131	ILE	0	0.001	-0.005	31.348	-0.003	-0.003	0.000	0.000	0.000	0.000
132	B	132	PHE	0	-0.073	-0.026	30.682	0.000	0.000	0.000	0.000	0.000	0.000
133	B	133	GLY	0	0.031	0.013	34.527	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	134	ALA	0	-0.024	-0.004	34.729	-0.004	-0.004	0.000	0.000	0.000	0.000
135	B	135	ASP	-1	-0.812	-0.909	35.852	-0.003	-0.003	0.000	0.000	0.000	0.000
136	B	136	PRO	0	-0.029	-0.021	32.306	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	137	ILE	0	0.017	-0.001	32.688	-0.003	-0.003	0.000	0.000	0.000	0.000
138	B	138	HIS	0	0.061	0.035	34.597	-0.006	-0.006	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.030	-0.033	30.687	-0.003	-0.003	0.000	0.000	0.000	0.000
140	B	140	LEU	0	-0.020	-0.010	28.325	0.000	0.000	0.000	0.000	0.000	0.000
141	B	141	ARG	1	0.857	0.903	30.846	0.032	0.032	0.000	0.000	0.000	0.000
142	B	142	VAL	0	0.018	0.013	31.866	-0.003	-0.003	0.000	0.000	0.000	0.000
143	B	143	CYS	0	-0.010	0.009	26.487	0.000	0.000	0.000	0.000	0.000	0.000
144	B	144	VAL	0	-0.008	0.003	28.402	-0.004	-0.004	0.000	0.000	0.000	0.000
145	B	145	ASP	-1	-0.763	-0.832	29.606	-0.042	-0.042	0.000	0.000	0.000	0.000
146	B	146	THR	0	-0.112	-0.064	29.194	0.002	0.002	0.000	0.000	0.000	0.000
147	B	147	VAL	0	-0.061	-0.017	23.468	0.002	0.002	0.000	0.000	0.000	0.000
148	B	148	ARG	1	0.924	0.969	25.455	0.026	0.026	0.000	0.000	0.000	0.000
149	B	149	THR	0	-0.025	0.014	19.893	-0.020	-0.020	0.000	0.000	0.000	0.000
150	B	150	ASN	0	-0.030	-0.005	17.622	-0.009	-0.009	0.000	0.000	0.000	0.000
151	B	151	VAL	0	0.035	0.011	18.457	0.024	0.024	0.000	0.000	0.000	0.000
152	B	152	TYR	0	-0.022	-0.008	16.607	-0.027	-0.027	0.000	0.000	0.000	0.000
153	B	153	LEU	0	0.027	0.001	19.460	0.031	0.031	0.000	0.000	0.000	0.000
154	B	154	ALA	0	-0.002	-0.002	19.933	-0.015	-0.015	0.000	0.000	0.000	0.000
155	B	155	VAL	0	-0.022	-0.017	22.014	0.013	0.013	0.000	0.000	0.000	0.000
156	B	156	PHE	0	0.019	0.012	24.635	-0.009	-0.009	0.000	0.000	0.000	0.000
157	B	157	ASP	-1	-0.793	-0.893	26.156	0.000	0.000	0.000	0.000	0.000	0.000
158	B	158	LYS	1	0.875	0.920	28.956	0.037	0.037	0.000	0.000	0.000	0.000
159	B	159	ASN	0	-0.014	-0.027	30.094	-0.009	-0.009	0.000	0.000	0.000	0.000
160	B	160	LEU	0	-0.012	0.001	30.553	-0.003	-0.003	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.018	-0.019	25.498	-0.003	-0.003	0.000	0.000	0.000	0.000
162	B	162	ASP	-1	-0.762	-0.856	29.892	-0.044	-0.044	0.000	0.000	0.000	0.000
163	B	163	LYS	1	0.946	1.009	32.717	0.009	0.009	0.000	0.000	0.000	0.000
164	B	164	LEU	0	-0.030	0.008	29.479	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	165	VAL	0	0.038	0.007	28.896	-0.003	-0.003	0.000	0.000	0.000	0.000
166	B	166	SER	0	-0.059	-0.031	31.803	-0.002	-0.002	0.000	0.000	0.000	0.000
167	B	167	SER	0	-0.035	-0.029	35.367	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	168	PHE	0	-0.015	-0.002	31.346	0.002	0.002	0.000	0.000	0.000	0.000
169	B	169	LEU	-1	-0.865	-0.897	34.140	-0.053	-0.053	0.000	0.000	0.000	0.000
170	B	217	HOH	0	-0.042	-0.033	27.641	0.000	0.000	0.000	0.000	0.000	0.000
171	B	224	HOH	0	-0.005	-0.010	33.706	0.001	0.001	0.000	0.000	0.000	0.000
172	B	232	HOH	0	-0.033	-0.029	11.769	-0.031	-0.031	0.000	0.000	0.000	0.000
173	B	236	HOH	0	-0.060	-0.044	38.934	0.002	0.002	0.000	0.000	0.000	0.000
174	B	241	HOH	0	-0.020	-0.023	22.761	0.004	0.004	0.000	0.000	0.000	0.000
175	B	243	HOH	0	-0.025	-0.035	13.783	0.001	0.001	0.000	0.000	0.000	0.000
176	B	249	HOH	0	-0.041	-0.030	34.621	0.001	0.001	0.000	0.000	0.000	0.000
177	B	251	HOH	0	-0.011	-0.012	28.468	-0.004	-0.004	0.000	0.000	0.000	0.000
178	B	255	HOH	0	-0.050	-0.051	33.928	0.002	0.002	0.000	0.000	0.000	0.000
179	B	256	HOH	0	-0.020	-0.023	31.642	0.001	0.001	0.000	0.000	0.000	0.000
180	B	258	HOH	0	0.016	0.004	24.122	0.006	0.006	0.000	0.000	0.000	0.000
181	B	259	HOH	0	-0.011	-0.034	19.445	-0.014	-0.014	0.000	0.000	0.000	0.000
182	B	260	HOH	0	-0.032	-0.030	23.084	0.006	0.006	0.000	0.000	0.000	0.000
183	B	265	HOH	0	-0.022	-0.009	27.479	-0.002	-0.002	0.000	0.000	0.000	0.000
184	B	266	HOH	0	-0.068	-0.051	29.065	-0.003	-0.003	0.000	0.000	0.000	0.000
185	B	270	HOH	0	0.023	0.000	29.529	-0.002	-0.002	0.000	0.000	0.000	0.000
186	B	271	HOH	0	-0.035	-0.038	38.528	0.002	0.002	0.000	0.000	0.000	0.000
187	B	275	HOH	0	-0.016	-0.010	15.399	0.015	0.015	0.000	0.000	0.000	0.000
188	B	279	HOH	0	-0.001	-0.003	22.227	0.003	0.003	0.000	0.000	0.000	0.000
189	B	286	HOH	0	-0.075	-0.054	36.782	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	288	HOH	0	-0.023	-0.023	28.411	0.001	0.001	0.000	0.000	0.000	0.000
191	B	290	HOH	0	-0.019	-0.032	12.581	0.031	0.031	0.000	0.000	0.000	0.000
192	B	298	HOH	0	0.022	0.014	28.066	-0.002	-0.002	0.000	0.000	0.000	0.000
193	B	309	HOH	0	-0.020	-0.003	29.498	0.003	0.003	0.000	0.000	0.000	0.000
194	B	310	HOH	0	0.008	-0.014	27.964	-0.003	-0.003	0.000	0.000	0.000	0.000
195	B	313	HOH	0	-0.041	-0.032	34.079	-0.002	-0.002	0.000	0.000	0.000	0.000
196	B	319	HOH	0	0.004	0.004	31.714	0.003	0.003	0.000	0.000	0.000	0.000
197	B	320	HOH	0	0.002	-0.016	15.850	0.019	0.019	0.000	0.000	0.000	0.000
198	B	323	HOH	0	0.007	-0.009	34.739	0.002	0.002	0.000	0.000	0.000	0.000
199	B	337	HOH	0	0.028	0.018	31.754	0.001	0.001	0.000	0.000	0.000	0.000
200	B	339	HOH	0	0.017	0.007	30.109	0.002	0.002	0.000	0.000	0.000	0.000
201	B	346	HOH	0	0.016	0.006	28.443	-0.003	-0.003	0.000	0.000	0.000	0.000
202	B	347	HOH	0	0.006	-0.004	30.652	-0.002	-0.002	0.000	0.000	0.000	0.000
203	B	351	HOH	0	-0.014	-0.027	28.657	0.000	0.000	0.000	0.000	0.000	0.000

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