FMO DATABASE

FMODB ID: MR5QZ

Calculation Name: 2AIO-A-Xray547

Preferred Name: Beta-lactamase L1

Target Type: SINGLE PROTEIN

Ligand Name: (2r)-2-((r)-carboxy{[carboxy(4-hydroxyphenyl)acetyl]amino}methoxymethyl)-5-methylene-5,6-dihydro-2h-1,3-oxazine-4-carbo xylic acid

Ligand 3-letter code: MX1

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2AIO

Chain ID: A

ChEMBL ID: CHEMBL3326

UniProt ID: P52700

Base Structure: X-ray

Registration Date: 2025-10-03

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	265
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3399669.150908
FMO2-HF: Nuclear repulsion	3299951.456026
FMO2-HF: Total energy	-99717.694882
FMO2-MP2: Total energy	-100009.115176

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:23:GLU)

Summations of interaction energy for fragment #1(A:23:GLU)

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.
2.228	4.136	0.051	-0.777	-1.18	-0.002

Interaction energy analysis for fragmet #1(A:23:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.074 / q_NPA : -0.044

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	25	PRO	0	-0.009	0.008	3.388	1.874	3.741	0.052	-0.775	-1.143	-0.002
4	A	26	LEU	0	0.044	0.013	5.201	-0.021	0.020	-0.001	-0.002	-0.037	0.000
5	A	27	PRO	0	-0.026	-0.009	8.450	-0.249	-0.249	0.000	0.000	0.000	0.000
6	A	28	GLN	0	0.030	0.004	11.287	0.626	0.626	0.000	0.000	0.000	0.000
7	A	29	LEU	0	0.012	0.011	13.602	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	30	ARG	1	0.941	0.973	17.148	1.408	1.408	0.000	0.000	0.000	0.000
9	A	31	ALA	0	0.022	0.014	19.670	0.096	0.096	0.000	0.000	0.000	0.000
10	A	32	TYR	0	0.029	0.007	23.057	-0.051	-0.051	0.000	0.000	0.000	0.000
11	A	33	THR	0	-0.051	-0.029	25.412	0.035	0.035	0.000	0.000	0.000	0.000
12	A	34	VAL	0	0.007	0.007	27.917	0.000	0.000	0.000	0.000	0.000	0.000
13	A	35	ASP	-1	-0.856	-0.920	31.433	-0.573	-0.573	0.000	0.000	0.000	0.000
14	A	36	ALA	0	-0.002	-0.017	33.890	0.029	0.029	0.000	0.000	0.000	0.000
15	A	37	SER	0	0.044	-0.010	35.330	0.015	0.015	0.000	0.000	0.000	0.000
16	A	38	TRP	0	-0.022	-0.021	34.308	0.030	0.030	0.000	0.000	0.000	0.000
17	A	39	LEU	0	-0.027	-0.013	32.108	0.021	0.021	0.000	0.000	0.000	0.000
18	A	40	GLN	0	-0.023	0.014	36.822	0.001	0.001	0.000	0.000	0.000	0.000
19	A	41	PRO	0	-0.002	-0.005	39.509	0.014	0.014	0.000	0.000	0.000	0.000
20	A	42	MET	0	-0.018	0.025	42.475	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	43	ALA	0	0.039	0.020	46.037	0.009	0.009	0.000	0.000	0.000	0.000
22	A	44	PRO	0	-0.034	-0.018	49.316	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	45	LEU	0	0.005	0.011	50.741	0.005	0.005	0.000	0.000	0.000	0.000
24	A	47	GLN	0	-0.067	-0.030	52.655	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	48	ILE	0	-0.009	-0.002	51.783	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	49	ALA	0	-0.043	-0.026	55.809	0.002	0.002	0.000	0.000	0.000	0.000
27	A	50	ASP	-1	-0.819	-0.881	58.816	-0.112	-0.112	0.000	0.000	0.000	0.000
28	A	51	HIS	1	0.831	0.901	58.609	0.105	0.105	0.000	0.000	0.000	0.000
29	A	52	THR	0	0.002	-0.001	53.429	0.000	0.000	0.000	0.000	0.000	0.000
30	A	53	TRP	0	0.014	-0.008	52.703	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	54	GLN	0	0.049	0.031	44.781	0.011	0.011	0.000	0.000	0.000	0.000
32	A	55	ILE	0	-0.049	-0.037	46.403	0.005	0.005	0.000	0.000	0.000	0.000
33	A	56	GLY	0	0.041	0.033	43.386	0.001	0.001	0.000	0.000	0.000	0.000
34	A	57	THR	0	-0.034	-0.037	39.056	0.011	0.011	0.000	0.000	0.000	0.000
35	A	66	GLU	-1	-0.946	-0.987	41.994	-0.317	-0.317	0.000	0.000	0.000	0.000
36	A	67	ASP	-1	-0.818	-0.904	39.591	-0.359	-0.359	0.000	0.000	0.000	0.000
37	A	68	LEU	0	-0.073	-0.035	36.416	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	69	THR	0	-0.043	-0.015	41.050	0.013	0.013	0.000	0.000	0.000	0.000
39	A	70	ALA	0	-0.005	0.008	43.104	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	71	LEU	0	-0.005	-0.001	45.086	0.006	0.006	0.000	0.000	0.000	0.000
41	A	72	LEU	0	0.010	0.013	48.818	0.009	0.009	0.000	0.000	0.000	0.000
42	A	73	VAL	0	0.011	-0.003	50.808	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	74	GLN	0	-0.032	-0.011	54.216	0.001	0.001	0.000	0.000	0.000	0.000
44	A	75	THR	0	0.002	0.008	56.727	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	76	PRO	0	-0.021	-0.021	59.564	0.001	0.001	0.000	0.000	0.000	0.000
46	A	78	ASP	-1	-0.842	-0.909	59.899	-0.053	-0.053	0.000	0.000	0.000	0.000
47	A	79	GLY	0	0.026	0.028	56.659	0.003	0.003	0.000	0.000	0.000	0.000
48	A	80	ALA	0	-0.046	-0.038	52.799	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	81	VAL	0	-0.006	-0.005	50.984	0.006	0.006	0.000	0.000	0.000	0.000
50	A	82	LEU	0	0.001	0.001	44.237	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	83	LEU	0	-0.041	-0.010	46.784	0.005	0.005	0.000	0.000	0.000	0.000
52	A	84	ASP	-1	-0.711	-0.803	41.925	-0.229	-0.229	0.000	0.000	0.000	0.000
53	A	85	GLY	0	-0.015	-0.019	41.017	0.010	0.010	0.000	0.000	0.000	0.000
54	A	86	GLY	0	0.014	0.001	38.820	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	87	MET	0	0.019	0.008	30.486	0.006	0.006	0.000	0.000	0.000	0.000
56	A	89	PRO	0	-0.014	-0.005	31.281	0.021	0.021	0.000	0.000	0.000	0.000
57	A	90	GLN	0	0.022	0.006	31.011	0.043	0.043	0.000	0.000	0.000	0.000
58	A	91	MET	0	-0.012	0.032	34.792	0.001	0.001	0.000	0.000	0.000	0.000
59	A	92	ALA	0	0.024	0.016	37.765	0.016	0.016	0.000	0.000	0.000	0.000
60	A	93	SER	0	-0.002	-0.010	39.349	0.019	0.019	0.000	0.000	0.000	0.000
61	A	94	HIS	0	0.035	0.036	40.786	0.009	0.009	0.000	0.000	0.000	0.000
62	A	95	LEU	0	-0.009	0.003	41.540	0.009	0.009	0.000	0.000	0.000	0.000
63	A	96	LEU	0	0.002	-0.011	43.044	0.012	0.012	0.000	0.000	0.000	0.000
64	A	97	ASP	-1	-0.915	-0.946	44.162	-0.145	-0.145	0.000	0.000	0.000	0.000
65	A	98	ASN	0	-0.028	-0.038	46.300	0.013	0.013	0.000	0.000	0.000	0.000
66	A	99	MET	0	-0.044	-0.018	46.375	0.010	0.010	0.000	0.000	0.000	0.000
67	A	100	LYS	1	0.844	0.930	49.715	0.102	0.102	0.000	0.000	0.000	0.000
68	A	101	ALA	0	0.009	0.003	51.181	0.008	0.008	0.000	0.000	0.000	0.000
69	A	102	ARG	1	0.881	0.943	52.264	0.130	0.130	0.000	0.000	0.000	0.000
70	A	103	GLY	0	-0.023	0.002	54.509	0.005	0.005	0.000	0.000	0.000	0.000
71	A	104	VAL	0	-0.043	-0.012	51.592	0.008	0.008	0.000	0.000	0.000	0.000
72	A	105	THR	0	-0.045	-0.059	52.293	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	106	PRO	0	0.032	-0.004	47.876	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	107	ARG	1	0.957	0.979	49.847	0.035	0.035	0.000	0.000	0.000	0.000
75	A	108	ASP	-1	-0.804	-0.870	52.583	-0.065	-0.065	0.000	0.000	0.000	0.000
76	A	109	LEU	0	-0.021	0.000	47.119	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	110	ARG	1	0.850	0.911	50.647	0.065	0.065	0.000	0.000	0.000	0.000
78	A	111	LEU	0	-0.047	-0.013	49.695	0.006	0.006	0.000	0.000	0.000	0.000
79	A	112	ILE	0	0.014	0.007	43.421	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	113	LEU	0	-0.014	0.000	46.678	0.008	0.008	0.000	0.000	0.000	0.000
81	A	114	LEU	0	0.010	-0.009	40.103	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	115	SER	0	-0.030	-0.029	42.222	0.004	0.004	0.000	0.000	0.000	0.000
83	A	116	HIS	0	0.035	-0.014	36.841	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	117	ALA	0	0.002	0.009	37.064	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	118	HIS	0	0.022	0.004	33.155	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	119	ALA	0	0.032	0.015	30.798	0.016	0.016	0.000	0.000	0.000	0.000
87	A	120	ASP	-1	-0.781	-0.926	32.890	-0.359	-0.359	0.000	0.000	0.000	0.000
88	A	121	HIS	1	0.820	0.928	34.977	0.328	0.328	0.000	0.000	0.000	0.000
89	A	122	ALA	0	0.080	0.024	36.908	0.021	0.021	0.000	0.000	0.000	0.000
90	A	123	GLY	0	0.047	0.041	34.392	0.018	0.018	0.000	0.000	0.000	0.000
91	A	124	PRO	0	-0.041	-0.013	35.010	0.018	0.018	0.000	0.000	0.000	0.000
92	A	125	VAL	0	0.020	0.014	37.367	0.024	0.024	0.000	0.000	0.000	0.000
93	A	126	ALA	0	0.024	0.012	35.809	0.018	0.018	0.000	0.000	0.000	0.000
94	A	127	GLU	-1	-0.925	-0.962	36.306	-0.123	-0.123	0.000	0.000	0.000	0.000
95	A	128	LEU	0	0.014	-0.002	38.653	0.014	0.014	0.000	0.000	0.000	0.000
96	A	129	LYS	1	0.811	0.905	41.274	0.067	0.067	0.000	0.000	0.000	0.000
97	A	130	ARG	1	0.891	0.964	35.678	0.095	0.095	0.000	0.000	0.000	0.000
98	A	131	ARG	1	0.813	0.890	39.526	0.130	0.130	0.000	0.000	0.000	0.000
99	A	132	THR	0	-0.040	-0.037	43.809	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	133	GLY	0	-0.014	-0.002	46.792	0.007	0.007	0.000	0.000	0.000	0.000
101	A	134	ALA	0	-0.031	0.002	46.490	0.004	0.004	0.000	0.000	0.000	0.000
102	A	135	LYS	1	0.905	0.947	46.563	0.034	0.034	0.000	0.000	0.000	0.000
103	A	136	VAL	0	0.025	0.007	42.478	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	137	ALA	0	-0.019	-0.008	45.772	0.011	0.011	0.000	0.000	0.000	0.000
105	A	138	ALA	0	0.008	0.003	43.606	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	139	ASN	0	0.063	0.046	43.693	0.009	0.009	0.000	0.000	0.000	0.000
107	A	140	ALA	0	0.036	0.002	43.447	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	141	GLU	-1	-0.876	-0.929	39.120	-0.145	-0.145	0.000	0.000	0.000	0.000
109	A	142	SER	0	-0.003	-0.001	38.948	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	143	ALA	0	-0.046	-0.022	39.013	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	144	VAL	0	0.005	-0.002	36.739	0.006	0.006	0.000	0.000	0.000	0.000
112	A	145	LEU	0	-0.013	0.012	32.762	0.002	0.002	0.000	0.000	0.000	0.000
113	A	146	LEU	0	0.006	0.002	34.255	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	147	ALA	0	-0.012	-0.007	35.414	0.001	0.001	0.000	0.000	0.000	0.000
115	A	148	ARG	1	0.819	0.900	31.102	0.200	0.200	0.000	0.000	0.000	0.000
116	A	149	GLY	0	0.032	0.028	30.629	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	150	GLY	0	-0.015	-0.013	30.406	-0.030	-0.030	0.000	0.000	0.000	0.000
118	A	151	SER	0	-0.026	-0.010	26.887	-0.028	-0.028	0.000	0.000	0.000	0.000
119	A	152	ASP	-1	-0.805	-0.877	26.821	-0.202	-0.202	0.000	0.000	0.000	0.000
120	A	153	ASP	-1	-0.749	-0.844	28.242	-0.339	-0.339	0.000	0.000	0.000	0.000
121	A	154	LEU	0	-0.060	-0.036	28.963	-0.026	-0.026	0.000	0.000	0.000	0.000
122	A	155	HIS	1	0.834	0.920	29.868	0.365	0.365	0.000	0.000	0.000	0.000
123	A	156	PHE	0	0.004	-0.001	26.895	-0.045	-0.045	0.000	0.000	0.000	0.000
124	A	157	GLY	0	0.012	0.022	24.754	-0.053	-0.053	0.000	0.000	0.000	0.000
125	A	160	ASP	-1	-0.824	-0.917	22.503	-0.297	-0.297	0.000	0.000	0.000	0.000
126	A	161	GLY	0	-0.041	-0.004	23.086	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	162	ILE	0	-0.040	-0.023	24.018	-0.033	-0.033	0.000	0.000	0.000	0.000
128	A	163	THR	0	-0.007	-0.015	25.335	0.061	0.061	0.000	0.000	0.000	0.000
129	A	164	TYR	0	-0.096	-0.060	27.445	-0.022	-0.022	0.000	0.000	0.000	0.000
130	A	165	PRO	0	-0.026	-0.029	29.976	0.028	0.028	0.000	0.000	0.000	0.000
131	A	166	PRO	0	0.048	0.039	31.117	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	168	ALA	0	-0.046	-0.037	33.983	0.016	0.016	0.000	0.000	0.000	0.000
133	A	169	ASN	0	0.005	0.009	37.801	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	170	ALA	0	0.032	0.008	40.485	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	171	ASP	-1	-0.840	-0.906	43.404	-0.041	-0.041	0.000	0.000	0.000	0.000
136	A	172	ARG	1	0.798	0.884	46.961	0.075	0.075	0.000	0.000	0.000	0.000
137	A	173	ILE	0	0.013	0.010	44.261	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	174	VAL	0	-0.051	-0.022	47.839	0.005	0.005	0.000	0.000	0.000	0.000
139	A	175	MET	0	0.013	-0.014	48.892	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	176	ASP	-1	-0.838	-0.929	50.960	-0.129	-0.129	0.000	0.000	0.000	0.000
141	A	177	GLY	0	0.012	0.011	52.140	0.007	0.007	0.000	0.000	0.000	0.000
142	A	178	GLU	-1	-0.837	-0.885	53.286	-0.067	-0.067	0.000	0.000	0.000	0.000
143	A	179	VAL	0	0.000	-0.005	54.633	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	180	ILE	0	-0.027	-0.024	51.334	0.008	0.008	0.000	0.000	0.000	0.000
145	A	181	THR	0	-0.014	-0.001	55.847	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	182	VAL	0	0.000	0.002	54.976	0.006	0.006	0.000	0.000	0.000	0.000
147	A	183	GLY	0	0.035	0.002	58.380	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	184	GLY	0	-0.023	-0.013	61.823	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	185	ILE	0	-0.011	0.004	57.592	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	186	VAL	0	-0.016	-0.012	58.676	0.002	0.002	0.000	0.000	0.000	0.000
151	A	187	PHE	0	0.014	0.001	53.425	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	188	THR	0	-0.040	-0.024	55.040	0.009	0.009	0.000	0.000	0.000	0.000
153	A	189	ALA	0	0.024	0.021	50.230	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	190	HIS	0	-0.010	-0.019	50.752	0.006	0.006	0.000	0.000	0.000	0.000
155	A	191	PHE	0	-0.036	-0.028	47.729	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	192	MET	0	-0.084	-0.028	44.682	0.003	0.003	0.000	0.000	0.000	0.000
157	A	194	ALA	0	0.037	0.038	43.040	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	195	GLY	0	0.079	0.012	40.995	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	196	HIS	1	0.855	0.957	35.631	0.319	0.319	0.000	0.000	0.000	0.000
160	A	197	THR	0	-0.007	0.002	35.974	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	198	PRO	0	0.079	0.031	37.211	0.006	0.006	0.000	0.000	0.000	0.000
162	A	199	GLY	0	0.029	0.007	39.908	0.013	0.013	0.000	0.000	0.000	0.000
163	A	200	SER	0	-0.038	-0.014	41.013	0.003	0.003	0.000	0.000	0.000	0.000
164	A	201	THR	0	-0.039	-0.019	42.715	0.014	0.014	0.000	0.000	0.000	0.000
165	A	202	ALA	0	-0.013	-0.009	46.151	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	203	TRP	0	-0.001	-0.013	46.606	0.016	0.016	0.000	0.000	0.000	0.000
167	A	204	THR	0	-0.006	-0.002	50.980	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	205	TRP	0	0.012	0.001	51.228	0.006	0.006	0.000	0.000	0.000	0.000
169	A	206	THR	0	-0.031	-0.014	57.226	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	207	ASP	-1	-0.732	-0.821	58.597	-0.115	-0.115	0.000	0.000	0.000	0.000
171	A	208	THR	0	-0.084	-0.085	60.789	0.003	0.003	0.000	0.000	0.000	0.000
172	A	209	ARG	1	0.951	0.964	59.357	0.138	0.138	0.000	0.000	0.000	0.000
173	A	210	ASN	0	-0.019	0.000	64.504	0.002	0.002	0.000	0.000	0.000	0.000
174	A	211	GLY	0	0.043	0.031	68.016	0.003	0.003	0.000	0.000	0.000	0.000
175	A	212	LYS	1	0.837	0.915	66.967	0.101	0.101	0.000	0.000	0.000	0.000
176	A	213	PRO	0	0.043	0.019	64.903	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	214	VAL	0	-0.006	-0.010	59.338	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	215	ARG	1	0.805	0.866	59.678	0.124	0.124	0.000	0.000	0.000	0.000
179	A	216	ILE	0	0.001	0.011	53.771	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	217	ALA	0	0.044	0.006	53.311	0.005	0.005	0.000	0.000	0.000	0.000
181	A	218	TYR	0	-0.044	-0.054	43.805	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	219	ALA	0	0.049	0.015	48.419	0.006	0.006	0.000	0.000	0.000	0.000
183	A	220	ASP	-1	-0.674	-0.818	41.828	-0.265	-0.265	0.000	0.000	0.000	0.000
184	A	221	SER	0	-0.060	-0.039	40.152	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	222	LEU	0	-0.003	0.013	42.153	0.003	0.003	0.000	0.000	0.000	0.000
186	A	223	SER	0	0.004	0.008	38.364	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	224	ALA	0	0.062	0.042	37.107	0.014	0.014	0.000	0.000	0.000	0.000
188	A	226	PRO	0	-0.018	-0.006	33.102	-0.018	-0.018	0.000	0.000	0.000	0.000
189	A	227	GLY	0	0.038	0.022	30.757	-0.016	-0.016	0.000	0.000	0.000	0.000
190	A	228	TYR	0	-0.132	-0.084	30.986	-0.013	-0.013	0.000	0.000	0.000	0.000
191	A	229	GLN	0	0.034	0.023	32.028	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	230	LEU	0	-0.068	-0.054	33.816	0.026	0.026	0.000	0.000	0.000	0.000
193	A	231	GLN	0	-0.047	-0.052	37.601	0.042	0.042	0.000	0.000	0.000	0.000
194	A	232	GLY	0	-0.003	0.005	36.683	-0.016	-0.016	0.000	0.000	0.000	0.000
195	A	233	ASN	0	-0.024	-0.014	33.061	0.006	0.006	0.000	0.000	0.000	0.000
196	A	234	PRO	0	0.029	0.005	31.631	0.022	0.022	0.000	0.000	0.000	0.000
197	A	235	ARG	1	0.794	0.856	29.013	0.264	0.264	0.000	0.000	0.000	0.000
198	A	236	TYR	0	-0.096	-0.079	33.817	0.007	0.007	0.000	0.000	0.000	0.000
199	A	237	PRO	0	0.016	0.012	37.106	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	238	HIS	0	0.057	0.022	39.478	-0.013	-0.013	0.000	0.000	0.000	0.000
201	A	239	LEU	0	-0.015	0.024	37.162	0.001	0.001	0.000	0.000	0.000	0.000
202	A	240	ILE	0	0.019	-0.008	40.961	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	241	GLU	-1	-0.964	-0.968	43.438	-0.153	-0.153	0.000	0.000	0.000	0.000
204	A	242	ASP	-1	-0.819	-0.885	43.330	-0.178	-0.178	0.000	0.000	0.000	0.000
205	A	243	TYR	0	-0.028	-0.035	39.053	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	244	ARG	1	0.766	0.860	44.856	0.238	0.238	0.000	0.000	0.000	0.000
207	A	245	ARG	1	0.983	0.996	48.331	0.142	0.142	0.000	0.000	0.000	0.000
208	A	246	SER	0	0.003	-0.001	45.446	0.013	0.013	0.000	0.000	0.000	0.000
209	A	247	PHE	0	0.001	0.000	44.295	0.001	0.001	0.000	0.000	0.000	0.000
210	A	248	ALA	0	-0.030	-0.025	49.567	0.005	0.005	0.000	0.000	0.000	0.000
211	A	249	THR	0	-0.023	-0.019	50.769	0.009	0.009	0.000	0.000	0.000	0.000
212	A	250	VAL	0	-0.001	-0.012	48.265	0.005	0.005	0.000	0.000	0.000	0.000
213	A	251	ARG	1	0.779	0.877	51.666	0.201	0.201	0.000	0.000	0.000	0.000
214	A	252	ALA	0	-0.043	-0.021	54.396	0.004	0.004	0.000	0.000	0.000	0.000
215	A	254	LEU	0	-0.001	0.019	51.434	0.007	0.007	0.000	0.000	0.000	0.000
216	A	255	PRO	0	-0.047	-0.026	56.109	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	256	CYS	0	-0.009	-0.003	52.629	-0.013	-0.013	0.000	0.000	0.000	0.000
218	A	257	ASP	-1	-0.798	-0.847	57.719	-0.131	-0.131	0.000	0.000	0.000	0.000
219	A	258	VAL	0	-0.026	-0.021	54.552	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	259	LEU	0	0.020	0.017	49.648	0.004	0.004	0.000	0.000	0.000	0.000
221	A	260	LEU	0	-0.027	-0.005	49.200	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	261	THR	0	0.025	0.016	44.949	0.008	0.008	0.000	0.000	0.000	0.000
223	A	262	PRO	0	0.015	0.013	41.314	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	263	HIS	0	0.020	0.027	36.815	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	264	PRO	0	0.015	0.042	42.148	0.009	0.009	0.000	0.000	0.000	0.000
226	A	265	GLY	0	0.066	0.026	44.148	0.008	0.008	0.000	0.000	0.000	0.000
227	A	266	ALA	0	-0.068	-0.029	42.773	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	267	SER	0	-0.008	-0.030	44.710	0.011	0.011	0.000	0.000	0.000	0.000
229	A	268	ASN	0	-0.040	-0.027	47.731	0.004	0.004	0.000	0.000	0.000	0.000
230	A	269	TRP	0	-0.023	-0.004	48.417	0.011	0.011	0.000	0.000	0.000	0.000
231	A	270	ASP	-1	-0.881	-0.955	47.620	-0.288	-0.288	0.000	0.000	0.000	0.000
232	A	271	TYR	0	-0.025	-0.058	45.531	0.018	0.018	0.000	0.000	0.000	0.000
233	A	272	ALA	0	0.069	0.055	46.592	0.010	0.010	0.000	0.000	0.000	0.000
234	A	273	ALA	0	-0.071	-0.022	48.660	0.009	0.009	0.000	0.000	0.000	0.000
235	A	274	GLY	0	0.041	0.014	51.956	0.011	0.011	0.000	0.000	0.000	0.000
236	A	275	ALA	0	-0.012	-0.017	53.945	0.002	0.002	0.000	0.000	0.000	0.000
237	A	276	ARG	1	0.911	0.947	54.463	0.220	0.220	0.000	0.000	0.000	0.000
238	A	277	ALA	0	0.000	0.027	51.657	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	278	GLY	0	0.093	0.034	52.238	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	285	ALA	0	-0.086	-0.047	54.485	0.003	0.003	0.000	0.000	0.000	0.000
241	A	286	LYS	1	0.914	0.952	51.358	0.260	0.260	0.000	0.000	0.000	0.000
242	A	287	ALA	0	0.015	0.029	52.385	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	288	LEU	0	-0.032	-0.008	49.289	0.006	0.006	0.000	0.000	0.000	0.000
244	A	289	THR	0	0.049	0.012	53.175	0.005	0.005	0.000	0.000	0.000	0.000
245	A	291	LYS	1	0.964	0.989	52.774	0.148	0.148	0.000	0.000	0.000	0.000
246	A	292	ALA	0	0.030	0.014	53.620	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	293	TYR	0	-0.027	-0.041	44.982	-0.015	-0.015	0.000	0.000	0.000	0.000
248	A	294	ALA	0	0.011	0.003	48.634	-0.012	-0.012	0.000	0.000	0.000	0.000
249	A	295	ASP	-1	-0.918	-0.958	49.294	-0.228	-0.228	0.000	0.000	0.000	0.000
250	A	296	ALA	0	0.007	0.000	48.295	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	297	ALA	0	-0.054	-0.027	44.926	-0.018	-0.018	0.000	0.000	0.000	0.000
252	A	298	GLU	-1	-0.744	-0.846	45.057	-0.227	-0.227	0.000	0.000	0.000	0.000
253	A	299	GLN	0	0.034	0.010	46.540	-0.016	-0.016	0.000	0.000	0.000	0.000
254	A	300	LYS	1	0.898	0.953	42.391	0.312	0.312	0.000	0.000	0.000	0.000
255	A	301	PHE	0	-0.009	0.006	40.802	-0.021	-0.021	0.000	0.000	0.000	0.000
256	A	302	ASP	-1	-0.770	-0.867	42.432	-0.268	-0.268	0.000	0.000	0.000	0.000
257	A	303	GLY	0	0.011	0.004	43.309	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	304	GLN	0	-0.133	-0.085	36.019	-0.018	-0.018	0.000	0.000	0.000	0.000
259	A	305	LEU	0	0.023	0.006	38.994	-0.016	-0.016	0.000	0.000	0.000	0.000
260	A	306	ALA	0	-0.010	-0.005	40.907	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	307	LYS	1	0.898	0.946	37.517	0.432	0.432	0.000	0.000	0.000	0.000
262	A	308	GLU	-1	-0.743	-0.843	35.353	-0.397	-0.397	0.000	0.000	0.000	0.000
263	A	309	THR	0	-0.017	-0.014	36.731	-0.010	-0.010	0.000	0.000	0.000	0.000
264	A	310	ALA	0	-0.069	-0.026	38.687	0.011	0.011	0.000	0.000	0.000	0.000
265	A	311	GLY	-1	-0.961	-0.952	33.025	-0.535	-0.535	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:23:GLU)