FMO DATABASE

FMODB ID: 5333Z

Calculation Name: 5RT0-A-Xray89

Preferred Name:

Target Type:

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

ligand 3-letter code: 4BL

PDB ID: 5RT0

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-10-07

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	206
LigandResidueName	4BL
LigandFragmentNumber	206
LigandCharge	4BL=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-1788646.556952
FMO2-HF: Nuclear repulsion	1722642.806854
FMO2-HF: Total energy	-66003.750098
FMO2-MP2: Total energy	-66197.229764

3D Structure

Snapshot

Ligand structure

4BL

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.
-78.848	-82.347	23.313	-4.542	-15.274	-0.101

Interactive mode: IFIE and PIEDA for fragment #206(A:201:4BL )

Summations of interaction energy for fragment #206(A:201:4BL )

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.
-78.848	-82.347	23.313	-4.542	-15.274	0.101

Interaction energy analysis for fragmet #206(A:201:4BL )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.900 / q_NPA : -0.942

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	3	VAL	0	0.012	-0.007	12.407	-0.069	-0.069	0.000	0.000	0.000	0.000
2	A	4	ASN	0	-0.023	-0.022	11.101	0.885	0.885	0.000	0.000	0.000	0.000
3	A	5	SER	0	0.026	0.004	9.114	0.700	0.700	0.000	0.000	0.000	0.000
4	A	6	PHE	0	-0.068	-0.008	7.691	3.606	3.606	0.000	0.000	0.000	0.000
5	A	7	SER	0	0.022	-0.001	1.727	-22.740	-26.199	10.993	-4.585	-2.949	0.057
6	A	8	GLY	0	0.038	0.009	2.406	1.878	2.714	9.555	-5.838	-4.554	0.040
7	A	9	TYR	0	-0.116	-0.063	3.024	-7.370	-15.555	0.237	8.999	-1.051	0.007
8	A	10	LEU	0	-0.003	0.009	6.153	0.660	0.660	0.000	0.000	0.000	0.000
9	A	11	LYS	1	0.800	0.889	8.079	-21.995	-21.995	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.044	-0.011	11.629	-0.673	-0.673	0.000	0.000	0.000	0.000
11	A	13	THR	0	0.031	0.007	14.319	-0.922	-0.922	0.000	0.000	0.000	0.000
12	A	14	ASP	-1	-0.865	-0.896	16.274	17.259	17.259	0.000	0.000	0.000	0.000
13	A	15	ASN	0	0.002	-0.003	17.500	0.535	0.535	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.007	0.014	14.608	0.565	0.565	0.000	0.000	0.000	0.000
15	A	17	TYR	0	0.039	0.026	10.238	1.083	1.083	0.000	0.000	0.000	0.000
16	A	18	ILE	0	0.012	0.005	8.827	-0.995	-0.995	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.847	0.923	3.054	-70.822	-67.352	0.573	-1.129	-2.915	0.013
18	A	20	ASN	0	-0.053	-0.027	2.378	-4.863	-3.354	0.979	-0.767	-1.721	-0.004
19	A	21	ALA	0	0.009	-0.010	2.663	2.813	4.069	0.872	-0.750	-1.378	-0.009
20	A	22	ASP	-1	-0.832	-0.915	4.901	18.100	18.161	-0.001	-0.004	-0.055	0.000
21	A	23	ILE	0	0.012	-0.002	7.934	1.368	1.368	0.000	0.000	0.000	0.000
22	A	24	VAL	0	0.024	0.017	10.762	-0.055	-0.055	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.821	-0.897	7.932	21.394	21.394	0.000	0.000	0.000	0.000
24	A	26	GLU	-1	-0.769	-0.877	6.731	47.118	47.118	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.016	-0.017	9.175	0.190	0.190	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.819	0.899	11.824	-20.474	-20.474	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.817	0.919	5.219	-44.785	-44.785	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.035	-0.027	9.021	0.074	0.074	0.000	0.000	0.000	0.000
29	A	31	LYS	1	0.862	0.956	11.503	-19.162	-19.162	0.000	0.000	0.000	0.000
30	A	32	PRO	0	0.012	0.025	13.717	-0.571	-0.571	0.000	0.000	0.000	0.000
31	A	33	THR	0	0.032	-0.007	15.549	-0.971	-0.971	0.000	0.000	0.000	0.000
32	A	34	VAL	0	-0.022	-0.019	18.071	-0.948	-0.948	0.000	0.000	0.000	0.000
33	A	35	VAL	0	0.008	0.010	15.645	1.273	1.273	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.007	0.000	17.476	-1.068	-1.068	0.000	0.000	0.000	0.000
35	A	37	ASN	0	-0.007	-0.027	17.532	0.919	0.919	0.000	0.000	0.000	0.000
36	A	38	ALA	0	-0.004	0.021	18.311	-0.367	-0.367	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.039	0.035	20.172	-0.305	-0.305	0.000	0.000	0.000	0.000
38	A	40	ASN	0	-0.004	-0.020	23.693	-0.424	-0.424	0.000	0.000	0.000	0.000
39	A	41	VAL	0	0.046	0.022	26.772	0.074	0.074	0.000	0.000	0.000	0.000
40	A	42	TYR	0	-0.001	0.000	30.035	-0.136	-0.136	0.000	0.000	0.000	0.000
41	A	43	LEU	0	0.002	0.014	26.734	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.976	1.004	27.912	-9.063	-9.063	0.000	0.000	0.000	0.000
43	A	45	HIS	0	0.024	0.017	22.838	0.409	0.409	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.038	0.033	23.693	0.131	0.131	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.053	0.018	20.759	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	48	GLY	0	0.026	0.023	17.389	0.025	0.025	0.000	0.000	0.000	0.000
47	A	49	VAL	0	0.035	0.006	13.988	0.231	0.231	0.000	0.000	0.000	0.000
48	A	50	ALA	0	0.018	0.022	16.426	0.257	0.257	0.000	0.000	0.000	0.000
49	A	51	GLY	0	-0.014	0.007	19.895	-0.113	-0.113	0.000	0.000	0.000	0.000
50	A	52	ALA	0	-0.012	-0.006	15.055	-0.155	-0.155	0.000	0.000	0.000	0.000
51	A	53	LEU	0	0.020	-0.001	15.504	0.203	0.203	0.000	0.000	0.000	0.000
52	A	54	ASN	0	0.063	0.006	18.005	-0.129	-0.129	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.956	0.987	18.201	-13.571	-13.571	0.000	0.000	0.000	0.000
54	A	56	ALA	0	-0.022	0.001	16.608	-0.225	-0.225	0.000	0.000	0.000	0.000
55	A	57	THR	0	-0.046	-0.013	18.566	-0.065	-0.065	0.000	0.000	0.000	0.000
56	A	58	ASN	0	-0.036	-0.025	21.717	-0.499	-0.499	0.000	0.000	0.000	0.000
57	A	59	ASN	0	-0.003	-0.001	23.820	-0.354	-0.354	0.000	0.000	0.000	0.000
58	A	60	ALA	0	0.035	0.028	25.434	-0.374	-0.374	0.000	0.000	0.000	0.000
59	A	61	MET	0	0.014	0.018	20.792	-0.215	-0.215	0.000	0.000	0.000	0.000
60	A	62	GLN	0	-0.048	-0.030	25.672	0.065	0.065	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.016	0.016	27.767	-0.296	-0.296	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.724	-0.838	27.448	11.165	11.165	0.000	0.000	0.000	0.000
63	A	65	SER	0	0.004	-0.004	27.542	-0.097	-0.097	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.864	-0.924	30.049	9.121	9.121	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.887	-0.914	33.038	8.452	8.452	0.000	0.000	0.000	0.000
66	A	68	TYR	0	0.041	0.011	31.982	-0.150	-0.150	0.000	0.000	0.000	0.000
67	A	69	ILE	0	-0.040	-0.024	31.722	-0.210	-0.210	0.000	0.000	0.000	0.000
68	A	70	ALA	0	-0.031	-0.004	34.959	-0.233	-0.233	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.038	-0.006	37.589	-0.299	-0.299	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.092	-0.056	35.799	-0.268	-0.268	0.000	0.000	0.000	0.000
71	A	73	GLY	0	0.016	0.024	37.515	-0.091	-0.091	0.000	0.000	0.000	0.000
72	A	74	PRO	0	-0.072	-0.043	33.863	0.255	0.255	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.005	0.002	28.491	-0.098	-0.098	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.980	0.983	32.491	-8.592	-8.592	0.000	0.000	0.000	0.000
75	A	77	VAL	0	0.027	0.004	28.776	0.317	0.317	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.006	0.014	28.178	-0.225	-0.225	0.000	0.000	0.000	0.000
77	A	79	GLY	0	-0.020	-0.001	29.045	0.128	0.128	0.000	0.000	0.000	0.000
78	A	80	SER	0	-0.017	-0.039	26.564	0.380	0.380	0.000	0.000	0.000	0.000
79	A	81	CYS	0	-0.046	0.002	27.466	-0.323	-0.323	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.015	0.014	26.199	0.512	0.512	0.000	0.000	0.000	0.000
81	A	83	LEU	0	-0.003	0.005	26.489	-0.462	-0.462	0.000	0.000	0.000	0.000
82	A	84	SER	0	0.032	0.014	25.928	0.752	0.752	0.000	0.000	0.000	0.000
83	A	85	GLY	0	-0.007	0.010	21.712	0.113	0.113	0.000	0.000	0.000	0.000
84	A	86	HIS	0	-0.030	-0.031	20.895	0.666	0.666	0.000	0.000	0.000	0.000
85	A	87	ASN	0	-0.024	-0.027	19.152	0.037	0.037	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.022	-0.021	15.827	0.956	0.956	0.000	0.000	0.000	0.000
87	A	89	ALA	0	0.000	-0.001	16.513	1.358	1.358	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.852	0.947	18.928	-13.552	-13.552	0.000	0.000	0.000	0.000
89	A	91	HIS	0	0.024	0.008	21.504	-0.793	-0.793	0.000	0.000	0.000	0.000
90	A	92	CYS	0	-0.007	0.003	21.342	1.051	1.051	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.036	0.003	21.942	-0.720	-0.720	0.000	0.000	0.000	0.000
92	A	94	HIS	0	0.048	0.000	22.202	0.572	0.572	0.000	0.000	0.000	0.000
93	A	95	VAL	0	0.013	0.000	22.442	-0.538	-0.538	0.000	0.000	0.000	0.000
94	A	96	VAL	0	-0.031	0.013	23.409	0.246	0.246	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.050	0.029	23.764	-0.197	-0.197	0.000	0.000	0.000	0.000
96	A	98	PRO	0	-0.010	0.007	24.748	-0.178	-0.178	0.000	0.000	0.000	0.000
97	A	99	ASN	0	-0.002	0.010	24.957	0.233	0.233	0.000	0.000	0.000	0.000
98	A	100	VAL	0	0.074	0.030	25.218	-0.401	-0.401	0.000	0.000	0.000	0.000
99	A	101	ASN	0	-0.057	-0.027	24.049	-0.504	-0.504	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.800	0.898	28.039	-9.687	-9.687	0.000	0.000	0.000	0.000
101	A	103	GLY	0	-0.008	0.002	30.448	-0.240	-0.240	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.794	-0.844	29.110	9.487	9.487	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.812	-0.910	30.248	9.083	9.083	0.000	0.000	0.000	0.000
104	A	106	ILE	0	0.047	0.010	24.620	0.254	0.254	0.000	0.000	0.000	0.000
105	A	107	GLN	0	0.012	0.008	27.761	0.540	0.540	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.043	-0.025	29.515	0.184	0.184	0.000	0.000	0.000	0.000
107	A	109	LEU	0	-0.024	-0.019	21.991	0.251	0.251	0.000	0.000	0.000	0.000
108	A	110	LYS	1	0.893	0.936	25.297	-10.689	-10.689	0.000	0.000	0.000	0.000
109	A	111	SER	0	0.025	0.005	27.066	0.169	0.169	0.000	0.000	0.000	0.000
110	A	112	ALA	0	0.023	0.010	24.810	0.110	0.110	0.000	0.000	0.000	0.000
111	A	113	TYR	0	0.030	-0.003	18.553	0.569	0.569	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.812	-0.861	24.081	10.731	10.731	0.000	0.000	0.000	0.000
113	A	115	ASN	0	-0.070	-0.024	25.542	-0.223	-0.223	0.000	0.000	0.000	0.000
114	A	116	PHE	0	0.040	-0.008	18.392	0.140	0.140	0.000	0.000	0.000	0.000
115	A	117	ASN	0	-0.015	0.000	23.317	0.665	0.665	0.000	0.000	0.000	0.000
116	A	118	GLN	0	-0.045	0.003	25.456	-0.296	-0.296	0.000	0.000	0.000	0.000
117	A	119	HIS	0	-0.041	-0.029	21.936	0.233	0.233	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.874	-0.932	21.313	14.238	14.238	0.000	0.000	0.000	0.000
119	A	121	VAL	0	0.011	-0.008	15.070	0.778	0.778	0.000	0.000	0.000	0.000
120	A	122	LEU	0	-0.045	0.020	16.793	-0.635	-0.635	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.010	0.019	11.314	1.056	1.056	0.000	0.000	0.000	0.000
122	A	124	ALA	0	0.028	-0.005	14.123	-1.531	-1.531	0.000	0.000	0.000	0.000
123	A	125	PRO	0	-0.036	0.002	13.199	1.383	1.383	0.000	0.000	0.000	0.000
124	A	126	LEU	0	0.037	0.014	13.589	-0.519	-0.519	0.000	0.000	0.000	0.000
125	A	127	LEU	0	0.003	0.020	15.873	-0.512	-0.512	0.000	0.000	0.000	0.000
126	A	128	SER	0	0.035	-0.008	19.427	-0.048	-0.048	0.000	0.000	0.000	0.000
127	A	129	ALA	0	-0.011	0.012	16.220	-0.375	-0.375	0.000	0.000	0.000	0.000
128	A	130	GLY	0	0.034	0.028	16.923	-0.150	-0.150	0.000	0.000	0.000	0.000
129	A	131	ILE	0	0.013	-0.016	17.409	-0.469	-0.469	0.000	0.000	0.000	0.000
130	A	132	PHE	0	-0.088	-0.034	20.383	-0.537	-0.537	0.000	0.000	0.000	0.000
131	A	133	GLY	0	0.018	0.017	21.294	-0.373	-0.373	0.000	0.000	0.000	0.000
132	A	134	ALA	0	0.001	0.002	21.657	-0.315	-0.315	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.795	-0.896	19.623	13.103	13.103	0.000	0.000	0.000	0.000
134	A	136	PRO	0	-0.014	-0.019	15.133	0.116	0.116	0.000	0.000	0.000	0.000
135	A	137	ILE	0	0.022	0.009	16.582	0.590	0.590	0.000	0.000	0.000	0.000
136	A	138	HIS	0	0.041	0.026	17.944	0.250	0.250	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.018	-0.029	17.998	0.165	0.165	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.007	0.000	13.787	0.197	0.197	0.000	0.000	0.000	0.000
139	A	141	ARG	1	0.845	0.918	17.461	-13.319	-13.319	0.000	0.000	0.000	0.000
140	A	142	VAL	0	-0.002	0.007	20.636	-0.165	-0.165	0.000	0.000	0.000	0.000
141	A	143	CYS	0	-0.019	0.009	17.180	-0.103	-0.103	0.000	0.000	0.000	0.000
142	A	144	VAL	0	0.021	0.019	17.861	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	145	ASP	-1	-0.804	-0.894	20.437	12.391	12.391	0.000	0.000	0.000	0.000
144	A	146	THR	0	-0.132	-0.075	23.350	-0.913	-0.913	0.000	0.000	0.000	0.000
145	A	147	VAL	0	-0.044	-0.006	20.442	-0.379	-0.379	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.912	0.961	22.266	-11.437	-11.437	0.000	0.000	0.000	0.000
147	A	149	THR	0	-0.030	0.010	21.186	0.205	0.205	0.000	0.000	0.000	0.000
148	A	150	ASN	0	-0.021	0.001	15.943	0.779	0.779	0.000	0.000	0.000	0.000
149	A	151	VAL	0	0.010	-0.003	15.804	0.126	0.126	0.000	0.000	0.000	0.000
150	A	152	TYR	0	0.033	0.032	9.792	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.013	-0.012	11.896	-0.763	-0.763	0.000	0.000	0.000	0.000
152	A	154	ALA	0	0.026	0.015	8.445	2.548	2.548	0.000	0.000	0.000	0.000
153	A	155	VAL	0	-0.019	-0.010	7.628	-2.869	-2.869	0.000	0.000	0.000	0.000
154	A	156	PHE	0	0.003	-0.004	6.525	1.441	1.441	0.000	0.000	0.000	0.000
155	A	157	ASP	-1	-0.795	-0.903	6.800	18.029	18.029	0.000	0.000	0.000	0.000
156	A	158	LYS	1	0.864	0.919	4.073	-25.595	-25.449	0.000	-0.018	-0.128	0.000
157	A	159	ASN	0	-0.028	-0.019	6.758	-0.189	-0.189	0.000	0.000	0.000	0.000
158	A	160	LEU	0	0.009	0.001	10.172	-0.289	-0.289	0.000	0.000	0.000	0.000
159	A	161	TYR	0	-0.021	-0.009	5.665	0.329	0.329	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.766	-0.857	7.229	23.292	23.292	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.941	0.985	9.363	-14.263	-14.263	0.000	0.000	0.000	0.000
162	A	164	LEU	0	-0.041	-0.013	11.011	-0.716	-0.716	0.000	0.000	0.000	0.000
163	A	165	VAL	0	0.018	0.015	8.894	-0.318	-0.318	0.000	0.000	0.000	0.000
164	A	166	SER	0	-0.047	-0.033	12.006	-0.627	-0.627	0.000	0.000	0.000	0.000
165	A	167	SER	0	-0.111	-0.076	14.356	-0.818	-0.818	0.000	0.000	0.000	0.000
166	A	168	PHE	0	-0.014	-0.002	15.193	-0.580	-0.580	0.000	0.000	0.000	0.000
167	A	169	LEU	-1	-0.885	-0.928	17.111	14.407	14.407	0.000	0.000	0.000	0.000
168	A	314	HOH	0	-0.008	-0.021	29.996	0.175	0.175	0.000	0.000	0.000	0.000
169	A	326	HOH	0	-0.078	-0.065	32.712	0.090	0.090	0.000	0.000	0.000	0.000
170	A	330	HOH	0	-0.049	-0.036	25.484	-0.141	-0.141	0.000	0.000	0.000	0.000
171	A	336	HOH	0	0.007	-0.005	20.377	0.148	0.148	0.000	0.000	0.000	0.000
172	A	337	HOH	0	-0.023	-0.023	29.786	-0.099	-0.099	0.000	0.000	0.000	0.000
173	A	339	HOH	0	-0.007	-0.011	15.181	-0.249	-0.249	0.000	0.000	0.000	0.000
174	A	342	HOH	0	-0.046	-0.038	30.463	-0.126	-0.126	0.000	0.000	0.000	0.000
175	A	347	HOH	0	-0.013	-0.035	24.942	0.052	0.052	0.000	0.000	0.000	0.000
176	A	352	HOH	0	-0.008	-0.011	22.721	0.113	0.113	0.000	0.000	0.000	0.000
177	A	353	HOH	0	0.008	-0.006	18.075	-0.201	-0.201	0.000	0.000	0.000	0.000
178	A	362	HOH	0	-0.059	-0.039	36.837	-0.091	-0.091	0.000	0.000	0.000	0.000
179	A	368	HOH	0	-0.061	-0.047	22.682	-0.133	-0.133	0.000	0.000	0.000	0.000
180	A	370	HOH	0	0.015	0.003	28.724	0.085	0.085	0.000	0.000	0.000	0.000
181	A	380	HOH	0	-0.016	-0.010	23.042	0.153	0.153	0.000	0.000	0.000	0.000
182	A	381	HOH	0	-0.027	-0.017	20.325	0.270	0.270	0.000	0.000	0.000	0.000
183	A	383	HOH	0	-0.064	-0.060	26.765	-0.028	-0.028	0.000	0.000	0.000	0.000
184	A	388	HOH	0	-0.008	-0.015	19.980	-0.086	-0.086	0.000	0.000	0.000	0.000
185	A	390	HOH	0	-0.028	-0.022	18.767	0.258	0.258	0.000	0.000	0.000	0.000
186	A	393	HOH	0	-0.039	-0.032	21.648	-0.092	-0.092	0.000	0.000	0.000	0.000
187	A	394	HOH	0	-0.020	-0.020	11.741	-0.475	-0.475	0.000	0.000	0.000	0.000
188	A	397	HOH	0	-0.016	-0.025	16.730	0.158	0.158	0.000	0.000	0.000	0.000
189	A	399	HOH	0	0.028	0.013	2.949	-1.985	-1.118	0.105	-0.450	-0.523	-0.003
190	A	402	HOH	0	-0.020	-0.021	23.447	-0.301	-0.301	0.000	0.000	0.000	0.000
191	A	407	HOH	0	0.004	-0.002	28.200	0.213	0.213	0.000	0.000	0.000	0.000
192	A	409	HOH	0	0.027	0.020	19.952	0.232	0.232	0.000	0.000	0.000	0.000
193	A	411	HOH	0	0.007	-0.005	17.637	-0.149	-0.149	0.000	0.000	0.000	0.000
194	A	413	HOH	0	-0.022	-0.040	17.778	0.498	0.498	0.000	0.000	0.000	0.000
195	A	414	HOH	0	0.014	-0.010	24.545	0.038	0.038	0.000	0.000	0.000	0.000
196	A	421	HOH	0	-0.036	-0.025	15.092	-0.150	-0.150	0.000	0.000	0.000	0.000
197	A	423	HOH	0	-0.018	-0.019	17.985	0.093	0.093	0.000	0.000	0.000	0.000
198	A	428	HOH	0	-0.041	-0.043	28.654	-0.034	-0.034	0.000	0.000	0.000	0.000
199	A	429	HOH	0	-0.028	-0.018	28.194	-0.037	-0.037	0.000	0.000	0.000	0.000
200	A	433	HOH	0	0.029	0.011	31.655	-0.030	-0.030	0.000	0.000	0.000	0.000
201	A	436	HOH	0	-0.009	-0.012	19.759	0.177	0.177	0.000	0.000	0.000	0.000
202	A	451	HOH	0	-0.002	-0.009	16.240	-0.213	-0.213	0.000	0.000	0.000	0.000
203	A	456	HOH	0	-0.012	-0.019	18.126	0.150	0.150	0.000	0.000	0.000	0.000
204	A	459	HOH	0	-0.004	-0.005	25.931	-0.175	-0.175	0.000	0.000	0.000	0.000
205	A	469	HOH	0	0.004	0.008	10.692	-0.245	-0.245	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #206(A:201:4BL )