FMO DATABASE

FMODB ID: NLL2Q

Calculation Name: 2OUA-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 4-(2-aminoethyl)benzenesulfonyl fluoride | 1,4-diethylene dioxide

Ligand 3-letter code: AES | DIO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2OUA

Chain ID: A

ChEMBL ID:

UniProt ID: Q6K1C5

Base Structure: X-ray

Registration Date: 2025-10-05

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	185
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1849556.841717
FMO2-HF: Nuclear repulsion	1780960.601281
FMO2-HF: Total energy	-68596.240436
FMO2-MP2: Total energy	-68792.566158

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:15:ALA)

Summations of interaction energy for fragment #1(A:15:ALA)

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.
65.275	68.357	22.153	-12.251	-12.983	-0.139

Interaction energy analysis for fragmet #1(A:15:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.745 / q_NPA : 0.863

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	16	ILE	0	-0.052	-0.023	3.803	6.700	7.890	-0.013	-0.382	-0.795	0.000
44	A	66	ILE	0	0.027	0.011	2.931	2.247	2.764	0.105	-0.152	-0.469	0.000
45	A	67	GLY	0	0.055	0.033	2.892	-13.682	-12.202	1.198	-1.100	-1.578	-0.012
46	A	83	ASN	0	0.067	0.026	1.858	-27.662	-27.800	8.634	-4.175	-4.320	-0.060
47	A	84	GLY	0	0.005	0.028	2.410	-0.358	0.139	1.286	-0.742	-1.042	-0.001
48	A	85	ARG	1	0.856	0.913	3.209	44.752	44.443	0.054	0.463	-0.208	0.000
69	A	111	ASN	0	-0.014	-0.014	2.864	-1.498	-0.661	0.120	-0.375	-0.582	-0.002
70	A	112	PHE	0	0.029	0.029	1.779	-40.472	-42.762	10.749	-5.172	-3.287	-0.061
71	A	113	THR	0	0.014	0.018	3.069	6.760	8.088	0.021	-0.604	-0.745	-0.003
72	A	114	LEU	0	-0.053	-0.020	4.868	0.054	0.024	-0.001	-0.012	0.043	0.000
4	A	17	ILE	0	0.018	0.025	6.085	4.247	4.247	0.000	0.000	0.000	0.000
5	A	18	GLY	0	0.018	-0.002	8.524	0.099	0.099	0.000	0.000	0.000	0.000
6	A	19	GLY	0	0.053	0.004	11.479	0.238	0.238	0.000	0.000	0.000	0.000
7	A	33	LEU	0	-0.032	0.015	5.907	1.105	1.105	0.000	0.000	0.000	0.000
8	A	34	ALA	0	0.014	0.008	8.823	0.653	0.653	0.000	0.000	0.000	0.000
9	A	35	TYR	0	-0.028	-0.038	7.108	-3.683	-3.683	0.000	0.000	0.000	0.000
10	A	36	THR	0	-0.031	-0.029	8.767	2.646	2.646	0.000	0.000	0.000	0.000
11	A	37	MET	0	-0.020	-0.012	11.020	-1.322	-1.322	0.000	0.000	0.000	0.000
12	A	38	GLY	0	0.033	0.041	13.828	0.936	0.936	0.000	0.000	0.000	0.000
13	A	39	GLY	0	0.030	0.006	15.760	1.071	1.071	0.000	0.000	0.000	0.000
14	A	41	ARG	1	0.850	0.891	12.147	17.073	17.073	0.000	0.000	0.000	0.000
15	A	42	CYS	0	-0.102	-0.030	12.762	1.972	1.972	0.000	0.000	0.000	0.000
16	A	43	SER	0	0.045	0.028	11.271	-1.600	-1.600	0.000	0.000	0.000	0.000
17	A	44	VAL	0	-0.033	-0.007	7.382	1.149	1.149	0.000	0.000	0.000	0.000
18	A	44	GLY	0	0.070	0.043	10.777	1.052	1.052	0.000	0.000	0.000	0.000
19	A	45	PHE	0	-0.015	-0.011	13.061	0.208	0.208	0.000	0.000	0.000	0.000
20	A	46	ALA	0	0.020	0.030	10.203	-0.155	-0.155	0.000	0.000	0.000	0.000
21	A	47	ALA	0	0.000	-0.003	11.576	2.070	2.070	0.000	0.000	0.000	0.000
22	A	48	THR	0	-0.007	-0.007	12.463	-1.556	-1.556	0.000	0.000	0.000	0.000
23	A	48	ASN	0	0.019	-0.002	14.614	1.360	1.360	0.000	0.000	0.000	0.000
24	A	48	ALA	0	0.064	0.028	17.178	-0.023	-0.023	0.000	0.000	0.000	0.000
25	A	48	SER	0	-0.030	-0.002	17.962	0.659	0.659	0.000	0.000	0.000	0.000
26	A	48	GLY	0	0.005	0.002	16.702	-0.292	-0.292	0.000	0.000	0.000	0.000
27	A	49	GLN	0	0.024	0.030	13.156	-1.537	-1.537	0.000	0.000	0.000	0.000
28	A	50	PRO	0	0.036	0.011	8.482	1.018	1.018	0.000	0.000	0.000	0.000
29	A	51	GLY	0	0.044	0.007	9.464	-0.286	-0.286	0.000	0.000	0.000	0.000
30	A	52	PHE	0	-0.013	-0.006	7.034	-1.055	-1.055	0.000	0.000	0.000	0.000
31	A	53	VAL	0	0.020	0.025	11.414	1.039	1.039	0.000	0.000	0.000	0.000
32	A	54	THR	0	-0.027	-0.010	13.271	-0.847	-0.847	0.000	0.000	0.000	0.000
33	A	55	ALA	0	0.041	0.030	15.384	0.779	0.779	0.000	0.000	0.000	0.000
34	A	56	GLY	0	0.014	0.010	17.889	-0.572	-0.572	0.000	0.000	0.000	0.000
35	A	57	HIS	1	0.807	0.858	20.168	13.731	13.731	0.000	0.000	0.000	0.000
36	A	59	GLY	0	0.063	0.022	16.613	-0.796	-0.796	0.000	0.000	0.000	0.000
37	A	59	SER	0	0.025	0.041	17.991	0.082	0.082	0.000	0.000	0.000	0.000
38	A	59	VAL	0	0.023	-0.006	18.644	-0.805	-0.805	0.000	0.000	0.000	0.000
39	A	60	GLY	0	0.012	0.014	17.949	0.557	0.557	0.000	0.000	0.000	0.000
40	A	61	THR	0	-0.030	-0.010	14.995	-0.351	-0.351	0.000	0.000	0.000	0.000
41	A	62	GLN	0	-0.008	-0.013	12.967	-2.055	-2.055	0.000	0.000	0.000	0.000
42	A	64	VAL	0	-0.004	-0.002	8.033	0.374	0.374	0.000	0.000	0.000	0.000
43	A	65	SER	0	-0.021	-0.012	7.107	-2.455	-2.455	0.000	0.000	0.000	0.000
49	A	86	GLY	0	0.085	0.038	6.822	-2.015	-2.015	0.000	0.000	0.000	0.000
50	A	87	VAL	0	-0.025	0.002	9.165	1.344	1.344	0.000	0.000	0.000	0.000
51	A	88	PHE	0	0.010	0.009	12.813	-0.604	-0.604	0.000	0.000	0.000	0.000
52	A	88	GLU	-1	-0.848	-0.910	15.185	-16.964	-16.964	0.000	0.000	0.000	0.000
53	A	89	ARG	1	0.912	0.958	17.083	15.247	15.247	0.000	0.000	0.000	0.000
54	A	90	SER	0	0.001	-0.021	18.077	-0.603	-0.603	0.000	0.000	0.000	0.000
55	A	91	VAL	0	-0.030	-0.010	20.566	0.507	0.507	0.000	0.000	0.000	0.000
56	A	94	PHE	0	0.017	0.017	23.389	-0.200	-0.200	0.000	0.000	0.000	0.000
57	A	95	PRO	0	-0.003	0.012	25.123	-0.068	-0.068	0.000	0.000	0.000	0.000
58	A	100	GLY	0	0.034	0.015	27.888	-0.085	-0.085	0.000	0.000	0.000	0.000
59	A	101	ASN	0	-0.016	-0.006	25.545	0.383	0.383	0.000	0.000	0.000	0.000
60	A	102	ASP	-1	-0.692	-0.819	22.182	-13.387	-13.387	0.000	0.000	0.000	0.000
61	A	103	ALA	0	-0.012	0.008	20.553	-0.572	-0.572	0.000	0.000	0.000	0.000
62	A	104	ALA	0	0.021	0.004	16.622	0.362	0.362	0.000	0.000	0.000	0.000
63	A	105	PHE	0	-0.022	-0.014	13.435	-0.480	-0.480	0.000	0.000	0.000	0.000
64	A	106	VAL	0	0.001	0.010	9.729	0.579	0.579	0.000	0.000	0.000	0.000
65	A	107	ARG	1	0.905	0.967	10.928	19.645	19.645	0.000	0.000	0.000	0.000
66	A	108	GLY	0	0.008	-0.011	8.298	-0.501	-0.501	0.000	0.000	0.000	0.000
67	A	109	THR	0	-0.085	-0.063	8.610	1.627	1.627	0.000	0.000	0.000	0.000
68	A	110	SER	0	0.032	0.007	7.305	0.762	0.762	0.000	0.000	0.000	0.000
73	A	119	THR	0	-0.003	-0.006	7.421	2.951	2.951	0.000	0.000	0.000	0.000
74	A	120	ASN	0	-0.006	-0.012	10.047	-0.411	-0.411	0.000	0.000	0.000	0.000
75	A	120	LEU	0	0.020	0.015	10.551	1.925	1.925	0.000	0.000	0.000	0.000
76	A	120	VAL	0	-0.006	0.002	11.980	-1.169	-1.169	0.000	0.000	0.000	0.000
77	A	120	SER	0	-0.002	0.006	11.202	1.094	1.094	0.000	0.000	0.000	0.000
78	A	120	ARG	1	0.910	0.959	13.129	15.748	15.748	0.000	0.000	0.000	0.000
79	A	120	TYR	0	-0.036	-0.038	11.535	0.670	0.670	0.000	0.000	0.000	0.000
80	A	120	ASN	0	0.056	0.026	16.145	-0.389	-0.389	0.000	0.000	0.000	0.000
81	A	120	SER	0	-0.025	-0.010	19.569	0.831	0.831	0.000	0.000	0.000	0.000
82	A	120	GLY	0	0.021	0.027	18.686	0.414	0.414	0.000	0.000	0.000	0.000
83	A	120	GLY	0	0.003	0.006	15.693	0.277	0.277	0.000	0.000	0.000	0.000
84	A	120	TYR	0	0.024	-0.006	10.440	-1.188	-1.188	0.000	0.000	0.000	0.000
85	A	120	ALA	0	-0.004	0.008	15.712	1.178	1.178	0.000	0.000	0.000	0.000
86	A	120	THR	0	0.009	-0.003	15.968	-1.085	-1.085	0.000	0.000	0.000	0.000
87	A	121	VAL	0	-0.022	-0.011	15.900	1.051	1.051	0.000	0.000	0.000	0.000
88	A	122	SER	0	0.003	-0.022	18.208	-0.121	-0.121	0.000	0.000	0.000	0.000
89	A	123	GLY	0	0.026	0.017	20.825	0.553	0.553	0.000	0.000	0.000	0.000
90	A	124	SER	0	-0.014	-0.023	21.500	-0.604	-0.604	0.000	0.000	0.000	0.000
91	A	125	SER	0	0.003	0.002	23.260	0.526	0.526	0.000	0.000	0.000	0.000
92	A	129	THR	0	-0.012	-0.002	26.669	-0.139	-0.139	0.000	0.000	0.000	0.000
93	A	130	ALA	0	0.022	0.018	27.626	0.377	0.377	0.000	0.000	0.000	0.000
94	A	131	PRO	0	0.032	0.015	29.322	0.025	0.025	0.000	0.000	0.000	0.000
95	A	132	ILE	0	0.016	-0.007	31.964	-0.229	-0.229	0.000	0.000	0.000	0.000
96	A	133	GLY	0	0.007	0.002	33.652	0.198	0.198	0.000	0.000	0.000	0.000
97	A	134	SER	0	-0.027	-0.008	29.042	0.037	0.037	0.000	0.000	0.000	0.000
98	A	135	GLN	0	0.009	0.006	28.237	-0.309	-0.309	0.000	0.000	0.000	0.000
99	A	136	VAL	0	-0.025	0.000	23.626	-0.201	-0.201	0.000	0.000	0.000	0.000
100	A	137	CYS	0	-0.074	-0.021	21.615	0.035	0.035	0.000	0.000	0.000	0.000
101	A	138	ARG	1	0.856	0.925	18.190	14.162	14.162	0.000	0.000	0.000	0.000
102	A	139	SER	0	-0.010	-0.037	14.753	-0.141	-0.141	0.000	0.000	0.000	0.000
103	A	140	GLY	0	-0.047	-0.040	14.479	-0.141	-0.141	0.000	0.000	0.000	0.000
104	A	141	SER	0	-0.004	0.000	11.654	0.346	0.346	0.000	0.000	0.000	0.000
105	A	142	THR	0	-0.085	-0.055	13.721	-0.440	-0.440	0.000	0.000	0.000	0.000
106	A	143	THR	0	-0.013	-0.037	17.261	0.414	0.414	0.000	0.000	0.000	0.000
107	A	156	GLY	0	0.029	0.029	16.302	0.400	0.400	0.000	0.000	0.000	0.000
108	A	157	TRP	0	-0.027	-0.034	17.306	-0.334	-0.334	0.000	0.000	0.000	0.000
109	A	158	TYR	0	0.026	0.013	19.138	0.575	0.575	0.000	0.000	0.000	0.000
110	A	160	GLY	0	0.045	0.022	25.202	0.299	0.299	0.000	0.000	0.000	0.000
111	A	161	THR	0	-0.025	-0.010	28.295	-0.032	-0.032	0.000	0.000	0.000	0.000
112	A	162	ILE	0	0.004	0.003	27.376	-0.114	-0.114	0.000	0.000	0.000	0.000
113	A	163	GLN	0	0.003	-0.007	30.256	0.241	0.241	0.000	0.000	0.000	0.000
114	A	164	ALA	0	-0.010	-0.003	32.221	0.329	0.329	0.000	0.000	0.000	0.000
115	A	165	ARG	1	0.853	0.905	27.853	10.279	10.279	0.000	0.000	0.000	0.000
116	A	166	ASN	0	-0.006	-0.001	32.236	0.073	0.073	0.000	0.000	0.000	0.000
117	A	167	GLN	0	-0.025	-0.006	31.532	0.309	0.309	0.000	0.000	0.000	0.000
118	A	168	THR	0	0.009	-0.003	32.107	-0.267	-0.267	0.000	0.000	0.000	0.000
119	A	169	VAL	0	-0.025	0.001	29.121	0.232	0.232	0.000	0.000	0.000	0.000
120	A	170	SER	0	0.017	-0.003	32.392	0.032	0.032	0.000	0.000	0.000	0.000
121	A	171	TYR	0	-0.019	-0.019	26.018	0.003	0.003	0.000	0.000	0.000	0.000
122	A	173	PRO	0	0.003	-0.011	28.761	0.176	0.176	0.000	0.000	0.000	0.000
123	A	174	GLN	0	0.027	0.012	26.642	0.215	0.215	0.000	0.000	0.000	0.000
124	A	175	GLY	0	0.038	0.027	30.108	0.067	0.067	0.000	0.000	0.000	0.000
125	A	176	THR	0	-0.013	0.000	31.205	-0.102	-0.102	0.000	0.000	0.000	0.000
126	A	177	VAL	0	-0.045	-0.018	26.851	-0.217	-0.217	0.000	0.000	0.000	0.000
127	A	178	HIS	0	0.054	0.049	30.102	0.359	0.359	0.000	0.000	0.000	0.000
128	A	179	SER	0	-0.014	-0.037	29.686	-0.270	-0.270	0.000	0.000	0.000	0.000
129	A	180	LEU	0	-0.038	0.002	26.041	-0.324	-0.324	0.000	0.000	0.000	0.000
130	A	181	THR	0	-0.039	-0.044	26.933	0.604	0.604	0.000	0.000	0.000	0.000
131	A	182	ARG	1	0.896	0.968	27.536	8.659	8.659	0.000	0.000	0.000	0.000
132	A	183	THR	0	-0.014	-0.024	25.969	0.029	0.029	0.000	0.000	0.000	0.000
133	A	184	SER	0	0.016	0.011	28.841	-0.068	-0.068	0.000	0.000	0.000	0.000
134	A	185	VAL	0	0.023	0.025	23.240	0.063	0.063	0.000	0.000	0.000	0.000
135	A	219	CYS	0	-0.044	0.005	23.867	0.269	0.269	0.000	0.000	0.000	0.000
136	A	190	ALA	0	0.054	0.014	21.312	-0.616	-0.616	0.000	0.000	0.000	0.000
137	A	191	GLU	-1	-0.730	-0.832	21.052	-11.402	-11.402	0.000	0.000	0.000	0.000
138	A	192	PRO	0	0.039	0.009	20.169	-0.700	-0.700	0.000	0.000	0.000	0.000
139	A	193	GLY	0	0.043	0.057	16.455	-0.139	-0.139	0.000	0.000	0.000	0.000
140	A	194	ASP	-1	-0.746	-0.840	15.254	-16.602	-16.602	0.000	0.000	0.000	0.000
141	A	195	SER	0	-0.002	-0.003	16.853	0.014	0.014	0.000	0.000	0.000	0.000
142	A	196	GLY	0	0.004	-0.013	15.613	-0.937	-0.937	0.000	0.000	0.000	0.000
143	A	197	GLY	0	0.007	0.014	14.214	-0.708	-0.708	0.000	0.000	0.000	0.000
144	A	198	SER	0	0.002	-0.019	14.178	0.829	0.829	0.000	0.000	0.000	0.000
145	A	199	PHE	0	0.019	0.014	16.397	0.417	0.417	0.000	0.000	0.000	0.000
146	A	200	ILE	0	0.004	-0.006	18.041	-0.212	-0.212	0.000	0.000	0.000	0.000
147	A	201	SER	0	0.027	-0.009	21.005	0.357	0.357	0.000	0.000	0.000	0.000
148	A	202	GLY	0	0.000	0.006	24.369	0.063	0.063	0.000	0.000	0.000	0.000
149	A	207	THR	0	0.021	0.018	21.282	-0.307	-0.307	0.000	0.000	0.000	0.000
150	A	208	GLN	0	0.034	0.047	21.652	-0.341	-0.341	0.000	0.000	0.000	0.000
151	A	209	ALA	0	-0.002	0.001	18.755	0.180	0.180	0.000	0.000	0.000	0.000
152	A	210	GLN	0	-0.014	-0.014	20.579	0.900	0.900	0.000	0.000	0.000	0.000
153	A	211	GLY	0	0.029	-0.002	20.850	0.421	0.421	0.000	0.000	0.000	0.000
154	A	212	VAL	0	-0.060	-0.008	16.864	-0.788	-0.788	0.000	0.000	0.000	0.000
155	A	213	THR	0	-0.028	-0.032	18.408	1.029	1.029	0.000	0.000	0.000	0.000
156	A	214	SER	0	-0.045	-0.032	19.896	-0.227	-0.227	0.000	0.000	0.000	0.000
157	A	215	GLY	0	0.052	0.008	22.648	-0.199	-0.199	0.000	0.000	0.000	0.000
158	A	216	GLY	0	0.008	-0.002	24.666	0.024	0.024	0.000	0.000	0.000	0.000
159	A	217	SER	0	-0.023	0.008	27.535	0.051	0.051	0.000	0.000	0.000	0.000
160	A	218	GLY	0	0.052	0.026	29.276	-0.101	-0.101	0.000	0.000	0.000	0.000
161	A	219	ASN	0	-0.016	-0.020	26.666	-0.322	-0.322	0.000	0.000	0.000	0.000
162	A	220	ARG	1	0.811	0.883	24.618	11.303	11.303	0.000	0.000	0.000	0.000
163	A	222	THR	0	-0.018	-0.005	29.045	0.339	0.339	0.000	0.000	0.000	0.000
164	A	223	GLY	0	0.026	0.038	29.883	0.259	0.259	0.000	0.000	0.000	0.000
165	A	224	GLY	0	0.022	-0.016	29.341	0.001	0.001	0.000	0.000	0.000	0.000
166	A	225	THR	0	-0.095	-0.029	29.494	0.252	0.252	0.000	0.000	0.000	0.000
167	A	226	THR	0	-0.036	-0.022	23.032	-0.176	-0.176	0.000	0.000	0.000	0.000
168	A	227	PHE	0	0.031	0.005	26.116	0.189	0.189	0.000	0.000	0.000	0.000
169	A	228	TYR	0	-0.006	-0.007	22.301	-0.526	-0.526	0.000	0.000	0.000	0.000
170	A	229	GLN	0	0.034	0.012	22.011	0.793	0.793	0.000	0.000	0.000	0.000
171	A	230	GLU	-1	-0.746	-0.850	22.353	-12.221	-12.221	0.000	0.000	0.000	0.000
172	A	231	VAL	0	0.019	-0.001	19.123	-0.189	-0.189	0.000	0.000	0.000	0.000
173	A	232	ASN	0	0.050	0.029	21.861	-0.662	-0.662	0.000	0.000	0.000	0.000
174	A	233	PRO	0	0.025	0.008	24.396	-0.033	-0.033	0.000	0.000	0.000	0.000
175	A	234	MET	0	-0.012	0.023	18.714	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	235	LEU	0	-0.035	-0.011	18.589	-0.318	-0.318	0.000	0.000	0.000	0.000
177	A	236	ASN	0	0.022	0.003	21.677	-0.231	-0.231	0.000	0.000	0.000	0.000
178	A	237	SER	0	-0.022	-0.015	24.663	0.345	0.345	0.000	0.000	0.000	0.000
179	A	238	TRP	0	-0.074	-0.050	19.448	-0.070	-0.070	0.000	0.000	0.000	0.000
180	A	239	ASN	0	-0.028	-0.002	21.520	-0.236	-0.236	0.000	0.000	0.000	0.000
181	A	240	LEU	0	-0.053	-0.012	17.049	-0.582	-0.582	0.000	0.000	0.000	0.000
182	A	241	ARG	1	0.876	0.929	17.059	17.654	17.654	0.000	0.000	0.000	0.000
183	A	242	LEU	0	0.028	0.000	16.299	-1.374	-1.374	0.000	0.000	0.000	0.000
184	A	243	ARG	1	0.891	0.954	12.028	25.051	25.051	0.000	0.000	0.000	0.000
185	A	244	THR	-1	-0.855	-0.918	15.183	-19.246	-19.246	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:ALA)