FMO DATABASE

FMODB ID: R47G8

Calculation Name: 1OZ2-A-Xray549

Preferred Name: Lethal(3)malignant brain tumor-like protein 1

Target Type: SINGLE PROTEIN

Ligand Name: 2-(n-morpholino)-ethanesulfonic acid

Ligand 3-letter code: MES

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1OZ2

Chain ID: A

ChEMBL ID: CHEMBL1287622

UniProt ID: Q9Y468

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	324
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4904132.197397
FMO2-HF: Nuclear repulsion	4773502.958074
FMO2-HF: Total energy	-130629.239324
FMO2-MP2: Total energy	-131009.00585

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:204:GLU)

Summations of interaction energy for fragment #1(A:204: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.
-12.447	-10.905	0.091	-0.87	-0.762	0.007

Interaction energy analysis for fragmet #1(A:204:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.082 / q_NPA : -0.058

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	206	TRP	0	0.066	0.032	3.597	-8.200	-6.658	0.091	-0.870	-0.762	0.007
4	A	207	SER	0	-0.020	-0.013	6.538	1.715	1.715	0.000	0.000	0.000	0.000
5	A	208	TRP	0	0.005	-0.033	8.541	-0.184	-0.184	0.000	0.000	0.000	0.000
6	A	209	GLU	-1	-0.931	-0.962	10.854	-2.513	-2.513	0.000	0.000	0.000	0.000
7	A	210	SER	0	0.020	0.012	7.616	-0.341	-0.341	0.000	0.000	0.000	0.000
8	A	211	TYR	0	-0.005	-0.027	9.532	0.383	0.383	0.000	0.000	0.000	0.000
9	A	212	LEU	0	-0.040	-0.018	11.381	0.375	0.375	0.000	0.000	0.000	0.000
10	A	213	GLU	-1	-0.902	-0.950	12.087	-1.966	-1.966	0.000	0.000	0.000	0.000
11	A	214	GLU	-1	-0.997	-1.018	7.961	-4.791	-4.791	0.000	0.000	0.000	0.000
12	A	215	GLN	0	-0.079	-0.040	12.718	0.481	0.481	0.000	0.000	0.000	0.000
13	A	216	LYS	1	0.883	0.958	15.879	1.925	1.925	0.000	0.000	0.000	0.000
14	A	217	ALA	0	0.004	0.017	17.418	0.176	0.176	0.000	0.000	0.000	0.000
15	A	218	ILE	0	0.026	0.016	18.532	-0.091	-0.091	0.000	0.000	0.000	0.000
16	A	219	THR	0	0.011	-0.005	18.185	0.043	0.043	0.000	0.000	0.000	0.000
17	A	220	ALA	0	0.027	0.011	20.664	0.030	0.030	0.000	0.000	0.000	0.000
18	A	221	PRO	0	-0.010	-0.013	23.417	0.003	0.003	0.000	0.000	0.000	0.000
19	A	222	VAL	0	0.026	-0.006	23.205	0.048	0.048	0.000	0.000	0.000	0.000
20	A	223	SER	0	-0.008	-0.006	25.704	0.029	0.029	0.000	0.000	0.000	0.000
21	A	224	LEU	0	-0.030	0.008	27.438	0.016	0.016	0.000	0.000	0.000	0.000
22	A	225	PHE	0	-0.037	-0.013	24.421	0.024	0.024	0.000	0.000	0.000	0.000
23	A	226	GLN	0	0.043	0.020	29.331	0.011	0.011	0.000	0.000	0.000	0.000
24	A	227	ASP	-1	-0.848	-0.930	29.912	-0.107	-0.107	0.000	0.000	0.000	0.000
25	A	228	SER	0	-0.066	-0.040	29.661	0.009	0.009	0.000	0.000	0.000	0.000
26	A	229	GLN	0	0.010	-0.003	27.403	0.014	0.014	0.000	0.000	0.000	0.000
27	A	230	ALA	0	0.024	0.013	25.371	0.001	0.001	0.000	0.000	0.000	0.000
28	A	231	VAL	0	-0.053	-0.011	24.960	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	232	THR	0	-0.016	-0.016	21.318	0.021	0.021	0.000	0.000	0.000	0.000
30	A	233	HIS	0	0.014	0.007	23.619	0.033	0.033	0.000	0.000	0.000	0.000
31	A	234	ASN	0	-0.039	-0.013	25.259	0.013	0.013	0.000	0.000	0.000	0.000
32	A	235	LYS	1	0.962	0.977	24.555	-0.272	-0.272	0.000	0.000	0.000	0.000
33	A	236	ASN	0	0.047	0.007	24.875	-0.071	-0.071	0.000	0.000	0.000	0.000
34	A	237	GLY	0	-0.033	-0.020	27.159	0.041	0.041	0.000	0.000	0.000	0.000
35	A	238	PHE	0	0.050	0.021	29.268	0.010	0.010	0.000	0.000	0.000	0.000
36	A	239	LYS	1	0.880	0.924	26.831	-0.498	-0.498	0.000	0.000	0.000	0.000
37	A	240	LEU	0	0.051	0.019	26.936	-0.035	-0.035	0.000	0.000	0.000	0.000
38	A	241	GLY	0	-0.002	0.005	30.037	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	242	MET	0	-0.084	-0.005	33.176	-0.033	-0.033	0.000	0.000	0.000	0.000
40	A	243	LYS	1	0.826	0.896	35.144	-0.318	-0.318	0.000	0.000	0.000	0.000
41	A	244	LEU	0	-0.036	-0.025	34.725	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	245	GLU	-1	-0.689	-0.839	38.923	0.171	0.171	0.000	0.000	0.000	0.000
43	A	246	GLY	0	0.029	0.004	38.736	0.004	0.004	0.000	0.000	0.000	0.000
44	A	247	ILE	0	-0.004	0.018	38.988	0.000	0.000	0.000	0.000	0.000	0.000
45	A	248	ASP	-1	-0.836	-0.920	38.908	0.195	0.195	0.000	0.000	0.000	0.000
46	A	249	PRO	0	-0.086	-0.052	35.131	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	250	GLN	0	-0.016	-0.011	35.659	-0.023	-0.023	0.000	0.000	0.000	0.000
48	A	251	HIS	0	0.005	0.010	39.887	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	252	PRO	0	-0.001	0.003	40.826	0.003	0.003	0.000	0.000	0.000	0.000
50	A	253	SER	0	-0.003	-0.033	42.935	0.001	0.001	0.000	0.000	0.000	0.000
51	A	254	MET	0	-0.064	-0.012	44.926	0.003	0.003	0.000	0.000	0.000	0.000
52	A	255	TYR	0	-0.034	-0.046	43.471	0.011	0.011	0.000	0.000	0.000	0.000
53	A	256	PHE	0	0.061	0.019	41.232	0.001	0.001	0.000	0.000	0.000	0.000
54	A	257	ILE	0	-0.034	-0.009	40.923	0.003	0.003	0.000	0.000	0.000	0.000
55	A	258	LEU	0	0.000	0.004	36.188	0.009	0.009	0.000	0.000	0.000	0.000
56	A	259	THR	0	-0.026	-0.043	33.871	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	260	VAL	0	-0.009	0.000	29.539	0.006	0.006	0.000	0.000	0.000	0.000
58	A	261	ALA	0	0.017	0.006	30.238	0.018	0.018	0.000	0.000	0.000	0.000
59	A	262	GLU	-1	-0.846	-0.917	22.739	0.849	0.849	0.000	0.000	0.000	0.000
60	A	263	VAL	0	-0.047	-0.024	24.206	-0.067	-0.067	0.000	0.000	0.000	0.000
61	A	264	CYS	0	-0.008	0.004	19.385	0.142	0.142	0.000	0.000	0.000	0.000
62	A	265	GLY	0	0.096	0.065	20.242	-0.078	-0.078	0.000	0.000	0.000	0.000
63	A	266	TYR	0	-0.019	-0.013	20.829	-0.052	-0.052	0.000	0.000	0.000	0.000
64	A	267	ARG	1	0.834	0.919	22.211	-0.499	-0.499	0.000	0.000	0.000	0.000
65	A	268	LEU	0	-0.039	-0.020	24.951	0.065	0.065	0.000	0.000	0.000	0.000
66	A	269	ARG	1	0.766	0.873	26.135	-0.634	-0.634	0.000	0.000	0.000	0.000
67	A	270	LEU	0	-0.009	-0.009	28.543	0.008	0.008	0.000	0.000	0.000	0.000
68	A	271	HIS	1	0.817	0.904	32.359	-0.372	-0.372	0.000	0.000	0.000	0.000
69	A	272	PHE	0	0.092	0.043	34.583	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	273	ASP	-1	-0.736	-0.809	38.335	0.314	0.314	0.000	0.000	0.000	0.000
71	A	274	GLY	0	-0.003	-0.002	40.225	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	275	TYR	0	-0.047	-0.033	40.081	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	276	SER	0	-0.005	-0.022	37.609	0.028	0.028	0.000	0.000	0.000	0.000
74	A	277	GLU	-1	-0.841	-0.921	29.953	0.515	0.515	0.000	0.000	0.000	0.000
75	A	278	CYS	0	-0.071	-0.024	32.914	0.008	0.008	0.000	0.000	0.000	0.000
76	A	279	HIS	0	0.018	0.014	34.552	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	280	ASP	-1	-0.749	-0.852	30.725	0.410	0.410	0.000	0.000	0.000	0.000
78	A	281	PHE	0	0.004	0.009	30.784	0.000	0.000	0.000	0.000	0.000	0.000
79	A	282	TRP	0	0.002	-0.008	23.083	0.019	0.019	0.000	0.000	0.000	0.000
80	A	283	VAL	0	0.002	0.008	28.585	-0.043	-0.043	0.000	0.000	0.000	0.000
81	A	284	ASN	0	0.008	-0.017	26.299	0.079	0.079	0.000	0.000	0.000	0.000
82	A	285	ALA	0	-0.016	-0.021	27.670	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	286	ASN	0	-0.069	-0.040	29.593	0.008	0.008	0.000	0.000	0.000	0.000
84	A	287	SER	0	0.002	0.003	31.764	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	288	PRO	0	-0.001	-0.010	33.545	0.008	0.008	0.000	0.000	0.000	0.000
86	A	289	ASP	-1	-0.787	-0.878	35.707	0.112	0.112	0.000	0.000	0.000	0.000
87	A	290	ILE	0	-0.006	0.008	33.455	0.011	0.011	0.000	0.000	0.000	0.000
88	A	291	HIS	1	0.852	0.904	37.686	-0.150	-0.150	0.000	0.000	0.000	0.000
89	A	292	PRO	0	-0.001	0.010	39.874	0.015	0.015	0.000	0.000	0.000	0.000
90	A	293	ALA	0	0.014	-0.002	40.933	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	294	GLY	0	-0.038	-0.015	43.474	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	295	TRP	0	-0.027	-0.006	44.321	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	296	PHE	0	0.044	0.017	46.168	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	297	GLU	-1	-0.942	-0.957	48.145	0.127	0.127	0.000	0.000	0.000	0.000
95	A	298	LYS	1	0.833	0.902	47.101	-0.146	-0.146	0.000	0.000	0.000	0.000
96	A	299	THR	0	-0.051	-0.030	47.975	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	300	GLY	0	0.012	0.025	51.097	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	301	HIS	1	0.758	0.857	48.743	-0.098	-0.098	0.000	0.000	0.000	0.000
99	A	302	LYS	1	1.006	0.997	50.745	-0.090	-0.090	0.000	0.000	0.000	0.000
100	A	303	LEU	0	-0.042	-0.013	45.333	0.004	0.004	0.000	0.000	0.000	0.000
101	A	304	GLN	0	0.039	0.018	45.679	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	305	PRO	0	-0.010	0.004	45.828	0.011	0.011	0.000	0.000	0.000	0.000
103	A	306	PRO	0	-0.001	-0.009	44.078	0.005	0.005	0.000	0.000	0.000	0.000
104	A	307	LYS	1	0.941	0.983	43.978	-0.250	-0.250	0.000	0.000	0.000	0.000
105	A	308	GLY	0	-0.042	-0.026	45.960	0.008	0.008	0.000	0.000	0.000	0.000
106	A	309	TYR	0	-0.061	-0.016	47.002	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	310	LYS	1	0.881	0.915	50.619	-0.152	-0.152	0.000	0.000	0.000	0.000
108	A	311	GLU	-1	-0.885	-0.954	51.600	0.129	0.129	0.000	0.000	0.000	0.000
109	A	312	GLU	-1	-0.937	-0.972	52.679	0.121	0.121	0.000	0.000	0.000	0.000
110	A	313	GLU	-1	-0.847	-0.903	53.261	0.158	0.158	0.000	0.000	0.000	0.000
111	A	314	PHE	0	-0.029	-0.013	45.468	0.010	0.010	0.000	0.000	0.000	0.000
112	A	315	SER	0	0.058	0.018	50.327	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	316	TRP	0	0.008	-0.018	41.181	0.014	0.014	0.000	0.000	0.000	0.000
114	A	317	SER	0	-0.038	-0.010	47.041	0.011	0.011	0.000	0.000	0.000	0.000
115	A	318	GLN	0	0.046	0.020	49.074	0.000	0.000	0.000	0.000	0.000	0.000
116	A	319	TYR	0	-0.006	-0.027	42.158	0.007	0.007	0.000	0.000	0.000	0.000
117	A	320	LEU	0	0.010	0.019	41.875	0.014	0.014	0.000	0.000	0.000	0.000
118	A	321	ARG	1	0.875	0.931	44.268	-0.182	-0.182	0.000	0.000	0.000	0.000
119	A	322	SER	0	-0.024	-0.017	46.433	0.006	0.006	0.000	0.000	0.000	0.000
120	A	323	THR	0	-0.033	-0.033	41.359	0.013	0.013	0.000	0.000	0.000	0.000
121	A	324	ARG	1	0.898	0.961	41.139	-0.264	-0.264	0.000	0.000	0.000	0.000
122	A	325	ALA	0	0.038	0.042	38.656	0.020	0.020	0.000	0.000	0.000	0.000
123	A	326	GLN	0	-0.017	-0.020	38.273	-0.033	-0.033	0.000	0.000	0.000	0.000
124	A	327	ALA	0	0.022	0.011	38.490	0.011	0.011	0.000	0.000	0.000	0.000
125	A	328	ALA	0	0.005	0.005	35.869	0.009	0.009	0.000	0.000	0.000	0.000
126	A	329	PRO	0	-0.017	-0.018	35.724	-0.022	-0.022	0.000	0.000	0.000	0.000
127	A	330	LYS	1	1.028	0.996	37.727	-0.154	-0.154	0.000	0.000	0.000	0.000
128	A	331	HIS	0	-0.011	0.003	35.304	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	332	LEU	0	-0.037	-0.008	32.516	0.004	0.004	0.000	0.000	0.000	0.000
130	A	333	PHE	0	-0.010	0.005	34.465	0.004	0.004	0.000	0.000	0.000	0.000
131	A	334	VAL	0	0.008	0.002	34.437	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	335	SER	0	-0.042	-0.029	37.433	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	336	GLN	0	-0.051	-0.044	40.303	0.020	0.020	0.000	0.000	0.000	0.000
134	A	337	SER	0	-0.019	-0.004	43.173	0.001	0.001	0.000	0.000	0.000	0.000
135	A	338	HIS	0	-0.099	-0.057	44.451	0.007	0.007	0.000	0.000	0.000	0.000
136	A	339	SER	0	-0.035	-0.001	43.672	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	340	PRO	0	-0.019	-0.004	45.699	0.003	0.003	0.000	0.000	0.000	0.000
138	A	341	PRO	0	0.042	0.027	47.170	0.001	0.001	0.000	0.000	0.000	0.000
139	A	342	PRO	0	-0.005	0.006	47.043	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	343	LEU	0	0.003	-0.014	48.611	0.001	0.001	0.000	0.000	0.000	0.000
141	A	344	GLY	0	0.004	-0.014	51.557	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	345	PHE	0	-0.006	0.003	50.153	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	346	GLN	0	-0.016	-0.028	52.779	0.004	0.004	0.000	0.000	0.000	0.000
144	A	347	VAL	0	0.010	0.002	52.667	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	348	GLY	0	0.000	0.006	54.871	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	349	MET	0	-0.072	0.002	55.412	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	350	LYS	1	0.867	0.918	55.540	-0.019	-0.019	0.000	0.000	0.000	0.000
148	A	351	LEU	0	-0.044	-0.032	50.345	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	352	GLU	-1	-0.684	-0.821	53.531	-0.024	-0.024	0.000	0.000	0.000	0.000
150	A	353	ALA	0	-0.013	-0.007	48.327	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	354	VAL	0	-0.017	-0.004	44.747	0.001	0.001	0.000	0.000	0.000	0.000
152	A	355	ASP	-1	-0.724	-0.839	45.453	0.029	0.029	0.000	0.000	0.000	0.000
153	A	356	ARG	1	0.827	0.890	38.461	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	357	MET	0	-0.039	-0.004	40.861	0.001	0.001	0.000	0.000	0.000	0.000
155	A	358	ASN	0	-0.070	-0.032	42.366	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	359	PRO	0	0.033	0.016	41.305	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	360	SER	0	-0.020	-0.003	44.611	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	361	LEU	0	0.007	0.008	47.405	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	362	VAL	0	-0.049	-0.031	48.627	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	363	CYS	0	0.013	0.015	50.341	0.001	0.001	0.000	0.000	0.000	0.000
161	A	364	VAL	0	0.016	0.018	53.107	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	365	ALA	0	-0.011	0.001	51.698	0.005	0.005	0.000	0.000	0.000	0.000
163	A	366	SER	0	0.006	-0.035	53.171	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	367	VAL	0	-0.025	0.001	50.558	0.003	0.003	0.000	0.000	0.000	0.000
165	A	368	THR	0	0.024	0.002	50.152	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	369	ASP	-1	-0.772	-0.847	48.016	0.088	0.088	0.000	0.000	0.000	0.000
167	A	370	VAL	0	-0.010	-0.018	48.183	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	371	VAL	0	-0.024	-0.004	43.521	0.007	0.007	0.000	0.000	0.000	0.000
169	A	372	ASP	-1	-0.716	-0.830	43.003	0.082	0.082	0.000	0.000	0.000	0.000
170	A	373	SER	0	0.019	0.007	41.484	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	374	ARG	1	0.830	0.901	38.439	-0.091	-0.091	0.000	0.000	0.000	0.000
172	A	375	PHE	0	0.002	-0.013	44.323	0.006	0.006	0.000	0.000	0.000	0.000
173	A	376	LEU	0	-0.012	0.008	44.817	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	377	VAL	0	-0.014	-0.011	46.398	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	378	HIS	1	0.870	0.926	47.517	-0.051	-0.051	0.000	0.000	0.000	0.000
176	A	379	PHE	0	0.042	0.016	46.849	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	380	ASP	-1	-0.747	-0.816	52.066	0.030	0.030	0.000	0.000	0.000	0.000
178	A	381	ASN	0	-0.073	-0.050	55.820	0.001	0.001	0.000	0.000	0.000	0.000
179	A	382	TRP	0	0.018	0.024	51.633	0.003	0.003	0.000	0.000	0.000	0.000
180	A	383	ASP	-1	-0.829	-0.904	48.673	0.090	0.090	0.000	0.000	0.000	0.000
181	A	384	ASP	-1	-0.785	-0.877	47.987	0.078	0.078	0.000	0.000	0.000	0.000
182	A	385	THR	0	-0.125	-0.074	44.436	0.001	0.001	0.000	0.000	0.000	0.000
183	A	386	TYR	0	-0.025	-0.014	44.153	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	387	ASP	-1	-0.811	-0.887	45.687	0.054	0.054	0.000	0.000	0.000	0.000
185	A	388	TYR	0	-0.044	-0.051	41.630	0.003	0.003	0.000	0.000	0.000	0.000
186	A	389	TRP	0	-0.060	-0.027	40.735	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	390	CYS	0	-0.091	-0.019	41.618	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	391	ASP	-1	-0.732	-0.847	41.943	-0.028	-0.028	0.000	0.000	0.000	0.000
189	A	392	PRO	0	0.005	-0.009	44.054	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	393	SER	0	-0.072	-0.056	42.118	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	394	SER	0	0.013	0.007	42.476	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	395	PRO	0	0.043	0.020	40.829	0.002	0.002	0.000	0.000	0.000	0.000
193	A	396	TYR	0	-0.075	-0.072	38.588	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	397	ILE	0	-0.011	0.008	45.272	0.009	0.009	0.000	0.000	0.000	0.000
195	A	398	HIS	1	0.864	0.931	47.757	0.040	0.040	0.000	0.000	0.000	0.000
196	A	399	PRO	0	0.030	0.015	51.815	0.006	0.006	0.000	0.000	0.000	0.000
197	A	400	VAL	0	0.040	0.019	55.389	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	401	GLY	0	0.005	0.009	58.344	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	402	TRP	0	-0.048	-0.024	50.368	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	403	CYS	0	-0.023	-0.027	54.713	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	404	GLN	0	0.023	0.012	56.303	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	405	LYS	1	0.861	0.926	57.756	0.039	0.039	0.000	0.000	0.000	0.000
203	A	406	GLN	0	-0.039	-0.016	52.259	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	407	GLY	0	-0.012	0.012	55.913	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	408	LYS	1	0.835	0.924	50.121	0.044	0.044	0.000	0.000	0.000	0.000
206	A	409	PRO	0	0.013	0.000	54.309	0.003	0.003	0.000	0.000	0.000	0.000
207	A	410	LEU	0	-0.014	-0.014	54.760	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	411	THR	0	-0.013	-0.016	53.406	0.001	0.001	0.000	0.000	0.000	0.000
209	A	412	PRO	0	0.036	0.016	55.842	0.001	0.001	0.000	0.000	0.000	0.000
210	A	413	PRO	0	0.003	-0.011	56.885	0.002	0.002	0.000	0.000	0.000	0.000
211	A	414	GLN	0	-0.035	-0.005	55.085	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	415	ASP	-1	-0.916	-0.963	57.717	0.036	0.036	0.000	0.000	0.000	0.000
213	A	416	TYR	0	-0.086	-0.062	61.070	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	417	PRO	0	-0.031	-0.036	62.997	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	418	ASP	-1	-0.880	-0.919	66.764	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	419	PRO	0	0.010	-0.006	61.742	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	420	ASP	-1	-0.923	-0.956	63.266	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	421	ASN	0	-0.111	-0.060	64.854	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	422	PHE	0	-0.017	0.003	60.929	0.001	0.001	0.000	0.000	0.000	0.000
220	A	423	CYS	0	-0.031	-0.007	64.496	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	424	TRP	0	-0.005	-0.033	56.970	0.004	0.004	0.000	0.000	0.000	0.000
222	A	425	GLU	-1	-0.945	-0.971	63.645	-0.011	-0.011	0.000	0.000	0.000	0.000
223	A	426	LYS	1	0.943	0.944	66.874	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	427	TYR	0	-0.023	-0.032	59.500	0.003	0.003	0.000	0.000	0.000	0.000
225	A	428	LEU	0	-0.055	-0.023	61.051	0.003	0.003	0.000	0.000	0.000	0.000
226	A	429	GLU	-1	-0.964	-0.973	64.801	0.005	0.005	0.000	0.000	0.000	0.000
227	A	430	GLU	-1	-0.817	-0.880	66.684	0.013	0.013	0.000	0.000	0.000	0.000
228	A	431	THR	0	-0.084	-0.065	62.321	0.003	0.003	0.000	0.000	0.000	0.000
229	A	432	GLY	0	-0.010	0.008	64.800	0.003	0.003	0.000	0.000	0.000	0.000
230	A	433	ALA	0	-0.029	0.003	60.845	0.000	0.000	0.000	0.000	0.000	0.000
231	A	434	SER	0	0.005	-0.001	60.704	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	435	ALA	0	0.048	0.017	58.990	0.002	0.002	0.000	0.000	0.000	0.000
233	A	436	VAL	0	0.000	0.000	53.052	0.001	0.001	0.000	0.000	0.000	0.000
234	A	437	PRO	0	-0.019	0.002	56.075	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	438	THR	0	0.018	-0.025	55.513	0.000	0.000	0.000	0.000	0.000	0.000
236	A	439	TRP	0	-0.013	0.009	54.015	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	440	ALA	0	-0.020	-0.003	52.498	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	441	PHE	0	0.019	0.011	49.837	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	442	LYS	1	0.872	0.935	46.928	0.048	0.048	0.000	0.000	0.000	0.000
240	A	443	VAL	0	0.025	0.019	44.439	0.003	0.003	0.000	0.000	0.000	0.000
241	A	444	ARG	1	0.834	0.916	38.158	0.058	0.058	0.000	0.000	0.000	0.000
242	A	445	PRO	0	-0.017	-0.025	38.916	0.000	0.000	0.000	0.000	0.000	0.000
243	A	446	PRO	0	0.015	0.012	38.605	0.008	0.008	0.000	0.000	0.000	0.000
244	A	447	HIS	0	-0.002	0.017	32.698	-0.024	-0.024	0.000	0.000	0.000	0.000
245	A	448	SER	0	-0.030	-0.034	32.816	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	449	PHE	0	0.003	-0.013	26.207	-0.046	-0.046	0.000	0.000	0.000	0.000
247	A	450	LEU	0	0.002	-0.027	28.279	0.018	0.018	0.000	0.000	0.000	0.000
248	A	451	VAL	0	0.046	0.011	27.244	-0.024	-0.024	0.000	0.000	0.000	0.000
249	A	452	ASN	0	-0.053	-0.031	23.435	-0.041	-0.041	0.000	0.000	0.000	0.000
250	A	453	MET	0	-0.049	0.045	22.481	-0.067	-0.067	0.000	0.000	0.000	0.000
251	A	454	LYS	1	0.852	0.910	17.120	1.013	1.013	0.000	0.000	0.000	0.000
252	A	455	LEU	0	-0.039	-0.024	20.246	-0.013	-0.013	0.000	0.000	0.000	0.000
253	A	456	GLU	-1	-0.692	-0.823	16.743	-0.181	-0.181	0.000	0.000	0.000	0.000
254	A	457	ALA	0	0.014	0.001	20.388	0.017	0.017	0.000	0.000	0.000	0.000
255	A	458	VAL	0	-0.031	0.002	21.512	0.049	0.049	0.000	0.000	0.000	0.000
256	A	459	ASP	-1	-0.822	-0.899	21.546	0.232	0.232	0.000	0.000	0.000	0.000
257	A	460	ARG	1	0.838	0.899	23.571	-0.105	-0.105	0.000	0.000	0.000	0.000
258	A	461	ARG	1	0.933	0.970	25.209	-0.191	-0.191	0.000	0.000	0.000	0.000
259	A	462	ASN	0	0.004	-0.003	21.990	0.024	0.024	0.000	0.000	0.000	0.000
260	A	463	PRO	0	0.077	0.047	23.233	0.038	0.038	0.000	0.000	0.000	0.000
261	A	464	ALA	0	0.040	0.033	21.760	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	465	LEU	0	-0.052	-0.028	17.528	0.068	0.068	0.000	0.000	0.000	0.000
263	A	466	ILE	0	0.024	0.010	18.333	-0.113	-0.113	0.000	0.000	0.000	0.000
264	A	467	ARG	1	0.832	0.912	16.766	-0.225	-0.225	0.000	0.000	0.000	0.000
265	A	468	VAL	0	0.018	0.019	13.535	-0.058	-0.058	0.000	0.000	0.000	0.000
266	A	469	ALA	0	-0.031	-0.011	16.917	0.049	0.049	0.000	0.000	0.000	0.000
267	A	470	SER	0	0.005	-0.025	19.982	-0.149	-0.149	0.000	0.000	0.000	0.000
268	A	471	VAL	0	-0.018	0.000	22.184	0.077	0.077	0.000	0.000	0.000	0.000
269	A	472	GLU	-1	-0.906	-0.965	25.885	-0.407	-0.407	0.000	0.000	0.000	0.000
270	A	473	ASP	-1	-0.884	-0.959	27.678	-0.235	-0.235	0.000	0.000	0.000	0.000
271	A	474	VAL	0	-0.067	-0.045	31.069	0.005	0.005	0.000	0.000	0.000	0.000
272	A	475	GLU	-1	-0.781	-0.835	33.497	-0.108	-0.108	0.000	0.000	0.000	0.000
273	A	476	ASP	-1	-0.885	-0.940	36.093	-0.172	-0.172	0.000	0.000	0.000	0.000
274	A	477	HIS	0	-0.022	-0.026	37.138	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	478	ARG	1	0.801	0.867	34.409	0.097	0.097	0.000	0.000	0.000	0.000
276	A	479	ILE	0	0.017	0.015	27.628	-0.025	-0.025	0.000	0.000	0.000	0.000
277	A	480	LYS	1	0.957	0.988	29.712	0.216	0.216	0.000	0.000	0.000	0.000
278	A	481	ILE	0	-0.017	-0.003	24.214	-0.048	-0.048	0.000	0.000	0.000	0.000
279	A	482	HIS	1	0.867	0.934	21.777	0.387	0.387	0.000	0.000	0.000	0.000
280	A	483	PHE	0	0.023	-0.001	19.815	-0.023	-0.023	0.000	0.000	0.000	0.000
281	A	484	ASP	-1	-0.711	-0.805	16.672	-0.807	-0.807	0.000	0.000	0.000	0.000
282	A	485	GLY	0	0.035	0.024	16.920	0.066	0.066	0.000	0.000	0.000	0.000
283	A	486	TRP	0	-0.017	-0.015	16.989	0.114	0.114	0.000	0.000	0.000	0.000
284	A	487	SER	0	0.019	0.007	20.584	-0.071	-0.071	0.000	0.000	0.000	0.000
285	A	488	HIS	1	0.889	0.920	24.211	0.348	0.348	0.000	0.000	0.000	0.000
286	A	489	GLY	0	-0.029	-0.001	26.822	0.008	0.008	0.000	0.000	0.000	0.000
287	A	490	TYR	0	-0.071	-0.044	23.449	0.049	0.049	0.000	0.000	0.000	0.000
288	A	491	ASP	-1	-0.742	-0.840	25.942	-0.210	-0.210	0.000	0.000	0.000	0.000
289	A	492	PHE	0	-0.040	-0.023	25.365	0.022	0.022	0.000	0.000	0.000	0.000
290	A	493	TRP	0	0.012	0.012	29.874	-0.021	-0.021	0.000	0.000	0.000	0.000
291	A	494	ILE	0	-0.052	-0.026	29.082	0.033	0.033	0.000	0.000	0.000	0.000
292	A	495	ASP	-1	-0.750	-0.839	32.442	-0.058	-0.058	0.000	0.000	0.000	0.000
293	A	496	ALA	0	0.010	-0.007	31.821	0.005	0.005	0.000	0.000	0.000	0.000
294	A	497	ASP	-1	-0.837	-0.905	31.773	-0.057	-0.057	0.000	0.000	0.000	0.000
295	A	498	HIS	0	0.024	0.028	30.689	0.018	0.018	0.000	0.000	0.000	0.000
296	A	499	PRO	0	0.036	0.015	29.907	-0.014	-0.014	0.000	0.000	0.000	0.000
297	A	500	ASP	-1	-0.796	-0.890	26.491	0.206	0.206	0.000	0.000	0.000	0.000
298	A	501	ILE	0	-0.060	-0.018	25.129	0.007	0.007	0.000	0.000	0.000	0.000
299	A	502	HIS	1	0.848	0.911	22.293	-0.033	-0.033	0.000	0.000	0.000	0.000
300	A	503	PRO	0	0.031	0.031	22.026	-0.049	-0.049	0.000	0.000	0.000	0.000
301	A	504	ALA	0	0.037	0.012	16.964	0.059	0.059	0.000	0.000	0.000	0.000
302	A	505	GLY	0	-0.049	-0.030	15.559	-0.052	-0.052	0.000	0.000	0.000	0.000
303	A	506	TRP	0	-0.022	-0.011	16.546	0.147	0.147	0.000	0.000	0.000	0.000
304	A	507	CYS	0	-0.038	-0.016	16.069	0.094	0.094	0.000	0.000	0.000	0.000
305	A	508	SER	0	-0.007	0.002	12.693	0.221	0.221	0.000	0.000	0.000	0.000
306	A	509	LYS	1	0.934	0.961	15.125	0.518	0.518	0.000	0.000	0.000	0.000
307	A	510	THR	0	-0.051	-0.030	18.194	0.056	0.056	0.000	0.000	0.000	0.000
308	A	511	GLY	0	-0.035	-0.002	16.426	0.041	0.041	0.000	0.000	0.000	0.000
309	A	512	HIS	0	-0.020	-0.024	17.343	0.081	0.081	0.000	0.000	0.000	0.000
310	A	513	PRO	0	-0.011	-0.011	13.567	0.000	0.000	0.000	0.000	0.000	0.000
311	A	514	LEU	0	0.014	0.020	12.815	-0.255	-0.255	0.000	0.000	0.000	0.000
312	A	515	GLN	0	-0.044	-0.030	12.216	0.320	0.320	0.000	0.000	0.000	0.000
313	A	516	PRO	0	0.034	0.013	9.153	-0.261	-0.261	0.000	0.000	0.000	0.000
314	A	517	PRO	0	-0.014	-0.013	11.688	0.174	0.174	0.000	0.000	0.000	0.000
315	A	518	LEU	0	-0.062	-0.007	12.626	0.097	0.097	0.000	0.000	0.000	0.000
316	A	519	GLY	0	0.060	0.024	13.327	-0.199	-0.199	0.000	0.000	0.000	0.000
317	A	520	PRO	0	0.020	-0.003	13.464	0.083	0.083	0.000	0.000	0.000	0.000
318	A	521	ARG	1	0.923	0.942	16.097	0.501	0.501	0.000	0.000	0.000	0.000
319	A	522	GLU	-1	-0.891	-0.916	14.786	0.452	0.452	0.000	0.000	0.000	0.000
320	A	523	PRO	0	0.013	0.009	18.422	-0.067	-0.067	0.000	0.000	0.000	0.000
321	A	524	SER	0	-0.045	-0.029	20.617	0.029	0.029	0.000	0.000	0.000	0.000
322	A	525	SER	0	-0.043	-0.026	18.848	-0.038	-0.038	0.000	0.000	0.000	0.000
323	A	526	ALA	0	-0.054	-0.036	20.538	0.034	0.034	0.000	0.000	0.000	0.000
324	A	527	SER	-1	-0.954	-0.957	20.205	-0.601	-0.601	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:204:GLU)