FMO DATABASE

FMODB ID: G8751

Calculation Name: 1E20-A-Xray547

Preferred Name:

Target Type:

Ligand Name: flavin mononucleotide | beta-mercaptoethanol | nickel (ii) ion

Ligand 3-letter code: FMN | BME | NI

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1E20

Chain ID: A

ChEMBL ID:

UniProt ID: Q9SWE5

Base Structure: X-ray

Registration Date: 2025-09-02

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	184
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2012551.423174
FMO2-HF: Nuclear repulsion	1939836.81027
FMO2-HF: Total energy	-72714.612904
FMO2-MP2: Total energy	-72925.836194

3D Structure Molmil

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:ARG)

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

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.
-397.005	-391.305	17.762	-10.757	-12.705	-0.141

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.722 / q_NPA : 1.836

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	PRO	0	0.010	0.035	3.245	-1.231	-0.094	0.027	-0.357	-0.807	-0.001
4	A	21	ARG	1	0.831	0.902	4.600	70.288	70.363	-0.001	-0.012	-0.063	0.000
81	A	98	ASP	-1	-0.838	-0.902	4.906	-82.690	-82.659	-0.001	-0.001	-0.028	0.000
179	A	197	TRP	0	-0.021	-0.014	3.588	2.071	2.579	0.003	-0.099	-0.412	0.000
182	A	200	GLN	0	-0.062	-0.034	2.717	4.877	5.581	0.022	-0.324	-0.402	-0.002
184	A	202	HIS	-1	-0.833	-0.893	1.843	-208.085	-204.840	17.712	-9.964	-10.993	-0.138
5	A	22	VAL	0	0.020	0.009	7.549	2.772	2.772	0.000	0.000	0.000	0.000
6	A	23	LEU	0	-0.003	-0.001	10.664	2.302	2.302	0.000	0.000	0.000	0.000
7	A	24	LEU	0	0.026	0.015	13.886	0.950	0.950	0.000	0.000	0.000	0.000
8	A	25	ALA	0	0.025	-0.002	16.657	1.055	1.055	0.000	0.000	0.000	0.000
9	A	26	ALA	0	0.009	0.015	20.161	0.356	0.356	0.000	0.000	0.000	0.000
10	A	27	SER	0	0.006	-0.031	23.655	0.699	0.699	0.000	0.000	0.000	0.000
11	A	28	GLY	0	-0.011	-0.016	26.952	0.201	0.201	0.000	0.000	0.000	0.000
12	A	29	SER	0	-0.045	-0.053	29.039	0.595	0.595	0.000	0.000	0.000	0.000
13	A	30	VAL	0	0.018	0.011	29.842	-0.515	-0.515	0.000	0.000	0.000	0.000
14	A	31	ALA	0	-0.010	-0.011	27.425	-0.080	-0.080	0.000	0.000	0.000	0.000
15	A	32	ALA	0	0.041	0.019	25.920	-0.734	-0.734	0.000	0.000	0.000	0.000
16	A	33	ILE	0	0.015	0.025	26.355	-0.564	-0.564	0.000	0.000	0.000	0.000
17	A	34	LYS	1	0.912	0.948	24.704	21.627	21.627	0.000	0.000	0.000	0.000
18	A	35	PHE	0	0.024	0.018	19.539	-0.819	-0.819	0.000	0.000	0.000	0.000
19	A	36	GLY	0	0.073	0.050	21.000	-1.298	-1.298	0.000	0.000	0.000	0.000
20	A	37	ASN	0	-0.017	-0.018	20.892	-1.175	-1.175	0.000	0.000	0.000	0.000
21	A	38	LEU	0	0.025	0.011	17.732	-0.855	-0.855	0.000	0.000	0.000	0.000
22	A	39	CYS	0	-0.037	-0.021	16.697	-1.960	-1.960	0.000	0.000	0.000	0.000
23	A	40	HIS	0	-0.004	-0.005	16.053	-2.721	-2.721	0.000	0.000	0.000	0.000
24	A	41	CYS	0	-0.099	-0.040	16.371	-0.234	-0.234	0.000	0.000	0.000	0.000
25	A	42	PHE	0	0.016	0.000	10.960	-1.716	-1.716	0.000	0.000	0.000	0.000
26	A	43	THR	0	0.025	0.019	11.221	-3.607	-3.607	0.000	0.000	0.000	0.000
27	A	44	GLU	-1	-0.915	-0.950	11.660	-41.423	-41.423	0.000	0.000	0.000	0.000
28	A	45	TRP	0	-0.080	-0.039	6.899	-3.116	-3.116	0.000	0.000	0.000	0.000
29	A	46	ALA	0	0.011	-0.011	6.705	-8.929	-8.929	0.000	0.000	0.000	0.000
30	A	47	GLU	-1	-0.821	-0.879	7.668	-53.358	-53.358	0.000	0.000	0.000	0.000
31	A	48	VAL	0	-0.010	-0.007	9.469	-0.215	-0.215	0.000	0.000	0.000	0.000
32	A	49	ARG	1	0.884	0.972	12.690	39.141	39.141	0.000	0.000	0.000	0.000
33	A	50	ALA	0	0.026	0.010	14.997	-0.353	-0.353	0.000	0.000	0.000	0.000
34	A	51	VAL	0	-0.003	0.002	18.303	0.718	0.718	0.000	0.000	0.000	0.000
35	A	52	VAL	0	0.013	0.007	20.774	0.197	0.197	0.000	0.000	0.000	0.000
36	A	53	THR	0	0.028	0.017	24.501	0.504	0.504	0.000	0.000	0.000	0.000
37	A	54	LYS	1	1.019	1.016	27.502	17.316	17.316	0.000	0.000	0.000	0.000
38	A	55	SER	0	-0.026	-0.018	30.889	0.257	0.257	0.000	0.000	0.000	0.000
39	A	56	SER	0	-0.043	-0.031	27.441	0.129	0.129	0.000	0.000	0.000	0.000
40	A	57	LEU	0	0.015	-0.003	27.975	0.023	0.023	0.000	0.000	0.000	0.000
41	A	58	HIS	0	-0.015	0.007	30.842	0.342	0.342	0.000	0.000	0.000	0.000
42	A	59	PHE	0	-0.041	-0.031	30.442	0.462	0.462	0.000	0.000	0.000	0.000
43	A	60	LEU	0	-0.026	0.003	24.415	-0.208	-0.208	0.000	0.000	0.000	0.000
44	A	61	ASP	-1	-0.801	-0.894	28.829	-19.370	-19.370	0.000	0.000	0.000	0.000
45	A	62	LYS	1	0.969	0.978	26.388	19.973	19.973	0.000	0.000	0.000	0.000
46	A	63	LEU	0	-0.016	-0.009	26.093	-0.769	-0.769	0.000	0.000	0.000	0.000
47	A	64	SER	0	-0.056	-0.034	25.912	-0.425	-0.425	0.000	0.000	0.000	0.000
48	A	65	LEU	0	-0.005	-0.009	21.495	-0.695	-0.695	0.000	0.000	0.000	0.000
49	A	66	PRO	0	0.011	0.013	17.786	0.665	0.665	0.000	0.000	0.000	0.000
50	A	67	GLN	0	-0.020	-0.018	20.304	-0.543	-0.543	0.000	0.000	0.000	0.000
51	A	68	GLU	-1	-0.896	-0.946	14.413	-37.184	-37.184	0.000	0.000	0.000	0.000
52	A	69	VAL	0	-0.045	-0.023	16.089	-1.023	-1.023	0.000	0.000	0.000	0.000
53	A	70	THR	0	-0.019	-0.001	17.176	1.701	1.701	0.000	0.000	0.000	0.000
54	A	71	LEU	0	-0.040	-0.023	18.403	-0.939	-0.939	0.000	0.000	0.000	0.000
55	A	72	TYR	0	0.027	0.011	17.038	0.108	0.108	0.000	0.000	0.000	0.000
56	A	73	THR	0	-0.068	-0.075	22.086	0.380	0.380	0.000	0.000	0.000	0.000
57	A	74	ASP	-1	-0.795	-0.918	25.430	-21.209	-21.209	0.000	0.000	0.000	0.000
58	A	75	GLU	-1	-0.880	-0.922	27.725	-18.771	-18.771	0.000	0.000	0.000	0.000
59	A	76	ASP	-1	-0.796	-0.878	23.653	-23.097	-23.097	0.000	0.000	0.000	0.000
60	A	77	GLU	-1	-0.821	-0.909	24.005	-24.278	-24.278	0.000	0.000	0.000	0.000
61	A	78	TRP	0	-0.056	-0.019	25.924	0.268	0.268	0.000	0.000	0.000	0.000
62	A	79	SER	0	-0.013	-0.024	27.184	0.258	0.258	0.000	0.000	0.000	0.000
63	A	80	SER	0	-0.086	-0.036	23.468	-0.088	-0.088	0.000	0.000	0.000	0.000
64	A	81	TRP	0	-0.089	-0.033	25.456	0.315	0.315	0.000	0.000	0.000	0.000
65	A	82	ASN	0	-0.020	-0.015	28.077	1.025	1.025	0.000	0.000	0.000	0.000
66	A	83	LYS	1	0.876	0.925	30.614	17.259	17.259	0.000	0.000	0.000	0.000
67	A	84	ILE	0	0.023	0.007	29.969	-0.589	-0.589	0.000	0.000	0.000	0.000
68	A	85	GLY	0	-0.011	-0.010	27.904	0.363	0.363	0.000	0.000	0.000	0.000
69	A	86	ASP	-1	-0.796	-0.872	25.961	-21.172	-21.172	0.000	0.000	0.000	0.000
70	A	87	PRO	0	-0.018	-0.007	21.304	-0.190	-0.190	0.000	0.000	0.000	0.000
71	A	88	VAL	0	0.043	0.026	22.971	0.464	0.464	0.000	0.000	0.000	0.000
72	A	89	LEU	0	0.044	0.030	19.321	-1.343	-1.343	0.000	0.000	0.000	0.000
73	A	90	HIS	0	-0.025	-0.059	19.374	-1.719	-1.719	0.000	0.000	0.000	0.000
74	A	91	ILE	0	-0.032	-0.012	18.984	-1.510	-1.510	0.000	0.000	0.000	0.000
75	A	92	GLU	-1	-0.938	-0.968	16.123	-32.438	-32.438	0.000	0.000	0.000	0.000
76	A	93	LEU	0	-0.002	-0.008	14.933	-2.858	-2.858	0.000	0.000	0.000	0.000
77	A	94	ARG	1	0.904	0.966	13.994	31.495	31.495	0.000	0.000	0.000	0.000
78	A	95	ARG	1	0.882	0.945	13.658	28.736	28.736	0.000	0.000	0.000	0.000
79	A	96	TRP	0	-0.036	-0.031	10.209	-2.818	-2.818	0.000	0.000	0.000	0.000
80	A	97	ALA	0	0.000	0.005	9.164	-4.617	-4.617	0.000	0.000	0.000	0.000
82	A	99	VAL	0	-0.035	-0.018	8.305	2.214	2.214	0.000	0.000	0.000	0.000
83	A	100	LEU	0	-0.009	0.017	11.226	0.654	0.654	0.000	0.000	0.000	0.000
84	A	101	VAL	0	-0.003	-0.001	13.850	0.489	0.489	0.000	0.000	0.000	0.000
85	A	102	ILE	0	-0.009	0.000	16.635	0.936	0.936	0.000	0.000	0.000	0.000
86	A	103	ALA	0	-0.012	0.014	20.049	0.703	0.703	0.000	0.000	0.000	0.000
87	A	104	PRO	0	-0.020	-0.021	21.902	-0.102	-0.102	0.000	0.000	0.000	0.000
88	A	105	LEU	0	0.054	0.043	24.062	0.066	0.066	0.000	0.000	0.000	0.000
89	A	106	SER	0	0.013	0.009	25.668	0.495	0.495	0.000	0.000	0.000	0.000
90	A	107	ALA	0	0.068	0.011	29.446	-0.207	-0.207	0.000	0.000	0.000	0.000
91	A	108	ASN	0	-0.010	-0.004	32.077	0.136	0.136	0.000	0.000	0.000	0.000
92	A	109	THR	0	-0.009	-0.006	25.972	0.079	0.079	0.000	0.000	0.000	0.000
93	A	110	LEU	0	0.006	0.006	27.812	-0.257	-0.257	0.000	0.000	0.000	0.000
94	A	111	GLY	0	0.039	0.020	29.004	-0.078	-0.078	0.000	0.000	0.000	0.000
95	A	112	LYS	1	0.786	0.874	29.694	19.783	19.783	0.000	0.000	0.000	0.000
96	A	113	ILE	0	0.000	0.009	24.294	-0.049	-0.049	0.000	0.000	0.000	0.000
97	A	114	ALA	0	0.018	0.013	27.660	-0.109	-0.109	0.000	0.000	0.000	0.000
98	A	115	GLY	0	-0.035	-0.009	30.165	0.346	0.346	0.000	0.000	0.000	0.000
99	A	116	GLY	0	-0.001	0.003	28.582	0.307	0.307	0.000	0.000	0.000	0.000
100	A	117	LEU	0	-0.034	-0.028	29.631	0.147	0.147	0.000	0.000	0.000	0.000
101	A	118	CYS	0	-0.022	-0.024	24.549	-0.892	-0.892	0.000	0.000	0.000	0.000
102	A	119	ASP	-1	-0.830	-0.871	28.712	-18.954	-18.954	0.000	0.000	0.000	0.000
103	A	120	ASN	0	-0.046	-0.042	26.834	0.319	0.319	0.000	0.000	0.000	0.000
104	A	121	LEU	0	0.057	0.051	21.256	-0.563	-0.563	0.000	0.000	0.000	0.000
105	A	122	LEU	0	-0.029	-0.020	21.443	-0.778	-0.778	0.000	0.000	0.000	0.000
106	A	123	THR	0	0.012	-0.025	22.941	-0.813	-0.813	0.000	0.000	0.000	0.000
107	A	125	ILE	0	0.001	0.006	17.930	-0.598	-0.598	0.000	0.000	0.000	0.000
108	A	126	ILE	0	-0.007	-0.009	19.917	-0.921	-0.921	0.000	0.000	0.000	0.000
109	A	127	ARG	1	0.856	0.939	21.493	21.488	21.488	0.000	0.000	0.000	0.000
110	A	128	ALA	0	0.004	0.008	20.812	0.683	0.683	0.000	0.000	0.000	0.000
111	A	129	TRP	0	-0.066	-0.034	13.316	-0.852	-0.852	0.000	0.000	0.000	0.000
112	A	130	ASP	-1	-0.847	-0.918	16.688	-33.382	-33.382	0.000	0.000	0.000	0.000
113	A	131	TYR	0	0.030	0.006	16.452	-1.786	-1.786	0.000	0.000	0.000	0.000
114	A	132	THR	0	-0.047	-0.023	15.093	-1.172	-1.172	0.000	0.000	0.000	0.000
115	A	133	LYS	1	0.810	0.905	10.561	42.679	42.679	0.000	0.000	0.000	0.000
116	A	134	PRO	0	0.010	0.019	11.125	2.914	2.914	0.000	0.000	0.000	0.000
117	A	135	LEU	0	0.031	0.001	13.976	-0.736	-0.736	0.000	0.000	0.000	0.000
118	A	136	PHE	0	0.043	0.014	12.718	1.354	1.354	0.000	0.000	0.000	0.000
119	A	137	VAL	0	0.010	0.000	17.743	0.665	0.665	0.000	0.000	0.000	0.000
120	A	138	ALA	0	0.037	0.027	21.166	0.284	0.284	0.000	0.000	0.000	0.000
121	A	139	PRO	0	-0.006	-0.008	22.995	0.600	0.600	0.000	0.000	0.000	0.000
122	A	140	ALA	0	-0.019	-0.009	26.632	0.120	0.120	0.000	0.000	0.000	0.000
123	A	141	MET	0	-0.034	0.015	29.064	0.466	0.466	0.000	0.000	0.000	0.000
124	A	142	ASN	0	0.037	0.018	32.781	0.191	0.191	0.000	0.000	0.000	0.000
125	A	143	THR	0	0.033	0.006	36.250	-0.055	-0.055	0.000	0.000	0.000	0.000
126	A	144	LEU	0	0.004	0.001	37.414	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	145	MET	0	-0.024	-0.011	35.736	-0.038	-0.038	0.000	0.000	0.000	0.000
128	A	146	TRP	0	0.035	0.015	29.043	-0.257	-0.257	0.000	0.000	0.000	0.000
129	A	147	ASN	0	-0.006	-0.012	35.068	-0.494	-0.494	0.000	0.000	0.000	0.000
130	A	148	ASN	0	0.010	0.017	37.652	0.266	0.266	0.000	0.000	0.000	0.000
131	A	149	PRO	0	0.053	0.015	37.162	-0.435	-0.435	0.000	0.000	0.000	0.000
132	A	150	PHE	0	-0.028	-0.027	36.311	-0.162	-0.162	0.000	0.000	0.000	0.000
133	A	151	THR	0	-0.030	-0.016	31.805	-0.564	-0.564	0.000	0.000	0.000	0.000
134	A	152	GLU	-1	-0.880	-0.936	32.112	-19.369	-19.369	0.000	0.000	0.000	0.000
135	A	153	ARG	1	0.916	0.965	32.662	15.488	15.488	0.000	0.000	0.000	0.000
136	A	154	HIS	0	0.027	0.017	30.880	-0.471	-0.471	0.000	0.000	0.000	0.000
137	A	155	LEU	0	0.001	-0.012	26.799	-0.713	-0.713	0.000	0.000	0.000	0.000
138	A	156	LEU	0	0.041	0.034	27.873	-0.713	-0.713	0.000	0.000	0.000	0.000
139	A	157	SER	0	0.004	-0.017	29.021	-0.267	-0.267	0.000	0.000	0.000	0.000
140	A	158	LEU	0	-0.076	-0.043	24.659	-0.521	-0.521	0.000	0.000	0.000	0.000
141	A	159	ASP	-1	-0.935	-0.963	24.340	-25.437	-25.437	0.000	0.000	0.000	0.000
142	A	160	GLU	-1	-0.977	-0.981	24.821	-21.150	-21.150	0.000	0.000	0.000	0.000
143	A	161	LEU	0	-0.080	-0.037	23.506	-0.264	-0.264	0.000	0.000	0.000	0.000
144	A	162	GLY	0	0.008	0.014	21.235	-1.122	-1.122	0.000	0.000	0.000	0.000
145	A	163	ILE	0	-0.091	-0.045	19.664	-1.805	-1.805	0.000	0.000	0.000	0.000
146	A	164	THR	0	0.004	0.001	17.945	0.316	0.316	0.000	0.000	0.000	0.000
147	A	165	LEU	0	0.004	-0.005	19.958	-0.126	-0.126	0.000	0.000	0.000	0.000
148	A	166	ILE	0	0.000	-0.003	17.662	-0.158	-0.158	0.000	0.000	0.000	0.000
149	A	167	PRO	0	0.007	-0.004	22.220	0.767	0.767	0.000	0.000	0.000	0.000
150	A	168	PRO	0	-0.026	0.000	25.957	-0.228	-0.228	0.000	0.000	0.000	0.000
151	A	169	ILE	0	0.008	-0.006	27.657	0.403	0.403	0.000	0.000	0.000	0.000
152	A	170	LYS	1	0.859	0.942	30.090	18.220	18.220	0.000	0.000	0.000	0.000
153	A	171	LYS	1	0.899	0.919	33.068	17.417	17.417	0.000	0.000	0.000	0.000
154	A	172	ARG	1	0.950	0.991	31.459	19.412	19.412	0.000	0.000	0.000	0.000
155	A	173	LEU	0	-0.013	-0.008	35.135	0.132	0.132	0.000	0.000	0.000	0.000
156	A	174	ALA	0	0.040	0.022	38.214	0.358	0.358	0.000	0.000	0.000	0.000
157	A	175	CYS	0	-0.072	-0.035	38.440	0.343	0.343	0.000	0.000	0.000	0.000
158	A	176	GLY	0	0.036	0.034	39.263	-0.193	-0.193	0.000	0.000	0.000	0.000
159	A	177	ASP	-1	-0.815	-0.903	38.279	-16.317	-16.317	0.000	0.000	0.000	0.000
160	A	178	TYR	0	0.031	0.002	38.508	-0.268	-0.268	0.000	0.000	0.000	0.000
161	A	179	GLY	0	0.044	-0.008	34.329	-0.192	-0.192	0.000	0.000	0.000	0.000
162	A	180	ASN	0	-0.025	-0.010	33.362	-0.161	-0.161	0.000	0.000	0.000	0.000
163	A	181	GLY	0	0.068	0.042	31.685	0.323	0.323	0.000	0.000	0.000	0.000
164	A	182	ALA	0	-0.035	-0.010	31.032	-0.314	-0.314	0.000	0.000	0.000	0.000
165	A	183	MET	0	0.011	0.012	23.382	-0.095	-0.095	0.000	0.000	0.000	0.000
166	A	184	ALA	0	0.029	0.020	23.318	0.366	0.366	0.000	0.000	0.000	0.000
167	A	185	GLU	-1	-0.945	-0.977	23.973	-22.626	-22.626	0.000	0.000	0.000	0.000
168	A	186	PRO	0	0.013	-0.005	20.309	-0.866	-0.866	0.000	0.000	0.000	0.000
169	A	187	SER	0	0.059	0.039	18.768	-1.603	-1.603	0.000	0.000	0.000	0.000
170	A	188	LEU	0	0.031	0.037	18.684	-1.375	-1.375	0.000	0.000	0.000	0.000
171	A	189	ILE	0	-0.001	0.010	16.929	-1.237	-1.237	0.000	0.000	0.000	0.000
172	A	190	TYR	0	0.043	0.026	11.253	-2.667	-2.667	0.000	0.000	0.000	0.000
173	A	191	SER	0	-0.024	-0.026	13.709	-2.374	-2.374	0.000	0.000	0.000	0.000
174	A	192	THR	0	-0.023	-0.025	14.555	-1.361	-1.361	0.000	0.000	0.000	0.000
175	A	193	VAL	0	-0.017	-0.006	10.743	-1.603	-1.603	0.000	0.000	0.000	0.000
176	A	194	ARG	1	0.821	0.895	9.169	49.629	49.629	0.000	0.000	0.000	0.000
177	A	195	LEU	0	0.016	0.000	9.724	-3.826	-3.826	0.000	0.000	0.000	0.000
178	A	196	PHE	0	0.014	0.027	10.911	-1.028	-1.028	0.000	0.000	0.000	0.000
180	A	198	GLU	-1	-0.856	-0.938	6.442	-68.103	-68.103	0.000	0.000	0.000	0.000
181	A	199	SER	0	-0.069	-0.041	7.710	1.234	1.234	0.000	0.000	0.000	0.000
183	A	201	ALA	0	-0.023	0.000	6.039	6.675	6.675	0.000	0.000	0.000	0.000

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