FMO DATABASE

FMODB ID: M892Z

Calculation Name: 3O06-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3O06

Chain ID: A

ChEMBL ID:

UniProt ID: Q03148

Base Structure: X-ray

Registration Date: 2025-10-04

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	258
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3192663.822258
FMO2-HF: Nuclear repulsion	3093543.471181
FMO2-HF: Total energy	-99120.351078
FMO2-MP2: Total energy	-99402.233108

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:16:LEU)

Summations of interaction energy for fragment #1(A:16:LEU)

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.
-191.016	-188.152	4.634	-3.114	-4.384	-0.019

Interaction energy analysis for fragmet #1(A:16:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.849 / q_NPA : 0.923

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	18	GLY	0	0.121	0.060	3.883	-3.208	-1.490	-0.017	-0.879	-0.822	0.002
24	A	39	CYS	0	-0.090	-0.051	4.777	-2.282	-2.236	-0.001	-0.001	-0.044	0.000
61	A	76	PRO	0	-0.020	-0.013	4.567	1.072	1.129	-0.001	-0.003	-0.053	0.000
84	A	99	TYR	0	-0.024	-0.037	2.072	-15.351	-14.534	4.652	-2.189	-3.280	-0.021
129	A	144	MET	0	-0.056	-0.021	3.850	-3.537	-3.311	0.001	-0.042	-0.185	0.000
4	A	19	GLY	0	0.002	-0.008	5.773	-4.858	-4.858	0.000	0.000	0.000	0.000
5	A	20	VAL	0	0.021	0.022	8.040	1.468	1.468	0.000	0.000	0.000	0.000
6	A	21	ILE	0	-0.014	-0.001	5.903	-2.353	-2.353	0.000	0.000	0.000	0.000
7	A	22	MET	0	0.003	0.005	9.782	2.652	2.652	0.000	0.000	0.000	0.000
8	A	23	ASP	-1	-0.878	-0.935	13.273	-19.914	-19.914	0.000	0.000	0.000	0.000
9	A	24	VAL	0	-0.073	-0.043	15.311	1.079	1.079	0.000	0.000	0.000	0.000
10	A	25	VAL	0	0.025	-0.001	17.612	-0.046	-0.046	0.000	0.000	0.000	0.000
11	A	26	THR	0	-0.018	-0.014	20.398	0.503	0.503	0.000	0.000	0.000	0.000
12	A	27	PRO	0	0.105	0.033	19.451	-0.625	-0.625	0.000	0.000	0.000	0.000
13	A	28	GLU	-1	-0.861	-0.910	19.809	-13.909	-13.909	0.000	0.000	0.000	0.000
14	A	29	GLN	0	0.009	0.014	19.128	-0.720	-0.720	0.000	0.000	0.000	0.000
15	A	30	ALA	0	0.024	0.025	15.630	-0.748	-0.748	0.000	0.000	0.000	0.000
16	A	31	LYS	1	0.894	0.936	15.512	13.821	13.821	0.000	0.000	0.000	0.000
17	A	32	ILE	0	-0.071	-0.029	17.624	-0.058	-0.058	0.000	0.000	0.000	0.000
18	A	33	ALA	0	0.060	0.030	13.542	-0.112	-0.112	0.000	0.000	0.000	0.000
19	A	34	GLU	-1	-0.777	-0.875	12.636	-22.796	-22.796	0.000	0.000	0.000	0.000
20	A	35	LYS	1	0.869	0.933	13.725	14.111	14.111	0.000	0.000	0.000	0.000
21	A	36	SER	0	-0.016	-0.020	15.612	1.153	1.153	0.000	0.000	0.000	0.000
22	A	37	GLY	0	0.000	0.006	12.344	0.131	0.131	0.000	0.000	0.000	0.000
23	A	38	ALA	0	-0.031	-0.013	10.454	-1.694	-1.694	0.000	0.000	0.000	0.000
25	A	40	ALA	0	-0.014	0.001	5.557	-6.509	-6.509	0.000	0.000	0.000	0.000
26	A	41	VAL	0	0.004	0.007	7.651	3.010	3.010	0.000	0.000	0.000	0.000
27	A	42	MET	0	-0.036	0.000	10.743	-1.400	-1.400	0.000	0.000	0.000	0.000
28	A	43	ALA	0	0.010	0.013	12.755	1.565	1.565	0.000	0.000	0.000	0.000
29	A	44	LEU	0	-0.028	-0.020	15.924	0.188	0.188	0.000	0.000	0.000	0.000
30	A	45	GLU	-1	-0.822	-0.914	19.028	-12.721	-12.721	0.000	0.000	0.000	0.000
31	A	46	SER	0	-0.062	-0.049	22.241	0.950	0.950	0.000	0.000	0.000	0.000
32	A	47	ILE	0	0.030	0.028	21.955	-0.563	-0.563	0.000	0.000	0.000	0.000
33	A	48	PRO	0	0.036	0.010	20.286	0.672	0.672	0.000	0.000	0.000	0.000
34	A	49	ALA	0	0.018	0.009	23.548	0.484	0.484	0.000	0.000	0.000	0.000
35	A	50	ASP	-1	-0.843	-0.924	25.701	-11.134	-11.134	0.000	0.000	0.000	0.000
36	A	51	MET	0	0.000	-0.014	25.572	0.656	0.656	0.000	0.000	0.000	0.000
37	A	52	ARG	1	0.970	0.979	23.241	12.739	12.739	0.000	0.000	0.000	0.000
38	A	53	LYS	1	0.945	0.979	28.668	10.801	10.801	0.000	0.000	0.000	0.000
39	A	54	SER	0	-0.053	-0.018	31.427	0.351	0.351	0.000	0.000	0.000	0.000
40	A	55	GLY	0	0.018	0.019	32.248	0.265	0.265	0.000	0.000	0.000	0.000
41	A	56	LYS	1	0.890	0.947	29.924	10.111	10.111	0.000	0.000	0.000	0.000
42	A	57	VAL	0	-0.001	0.004	27.878	-0.277	-0.277	0.000	0.000	0.000	0.000
43	A	58	CYS	0	-0.056	-0.016	23.873	0.006	0.006	0.000	0.000	0.000	0.000
44	A	59	ARG	1	0.954	0.955	23.422	11.021	11.021	0.000	0.000	0.000	0.000
45	A	60	MET	0	0.026	0.043	19.416	-0.348	-0.348	0.000	0.000	0.000	0.000
46	A	61	SER	0	-0.020	-0.001	19.983	0.401	0.401	0.000	0.000	0.000	0.000
47	A	62	ASP	-1	-0.849	-0.931	21.521	-12.710	-12.710	0.000	0.000	0.000	0.000
48	A	63	PRO	0	0.049	0.001	20.608	-0.470	-0.470	0.000	0.000	0.000	0.000
49	A	64	LYS	1	0.864	0.924	20.819	11.695	11.695	0.000	0.000	0.000	0.000
50	A	65	MET	0	-0.053	-0.005	20.448	-0.484	-0.484	0.000	0.000	0.000	0.000
51	A	66	ILE	0	0.050	0.016	15.971	-0.540	-0.540	0.000	0.000	0.000	0.000
52	A	67	LYS	1	0.962	0.986	17.262	16.306	16.306	0.000	0.000	0.000	0.000
53	A	68	ASP	-1	-0.867	-0.928	18.848	-13.280	-13.280	0.000	0.000	0.000	0.000
54	A	69	ILE	0	-0.052	-0.022	15.238	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	70	MET	0	-0.006	0.017	13.507	0.026	0.026	0.000	0.000	0.000	0.000
56	A	71	ASN	0	-0.035	-0.012	15.490	-0.737	-0.737	0.000	0.000	0.000	0.000
57	A	72	SER	0	-0.133	-0.078	17.492	0.646	0.646	0.000	0.000	0.000	0.000
58	A	73	VAL	0	-0.035	-0.013	12.960	0.526	0.526	0.000	0.000	0.000	0.000
59	A	74	SER	0	-0.074	-0.049	12.693	0.137	0.137	0.000	0.000	0.000	0.000
60	A	75	ILE	0	-0.043	-0.014	8.470	-2.141	-2.141	0.000	0.000	0.000	0.000
62	A	77	VAL	0	0.000	-0.003	7.727	1.305	1.305	0.000	0.000	0.000	0.000
63	A	78	MET	0	-0.042	-0.014	5.436	0.669	0.669	0.000	0.000	0.000	0.000
64	A	79	ALA	0	0.053	0.018	10.380	2.172	2.172	0.000	0.000	0.000	0.000
65	A	80	LYS	1	0.883	0.946	13.424	19.263	19.263	0.000	0.000	0.000	0.000
66	A	81	VAL	0	-0.003	0.001	15.713	0.857	0.857	0.000	0.000	0.000	0.000
67	A	82	ARG	1	0.791	0.876	18.163	12.191	12.191	0.000	0.000	0.000	0.000
68	A	83	ILE	0	0.014	0.002	19.303	-0.191	-0.191	0.000	0.000	0.000	0.000
69	A	84	GLY	0	0.091	0.043	20.354	0.707	0.707	0.000	0.000	0.000	0.000
70	A	85	HIS	0	-0.062	-0.023	21.331	0.135	0.135	0.000	0.000	0.000	0.000
71	A	86	PHE	0	0.062	0.014	19.793	-0.561	-0.561	0.000	0.000	0.000	0.000
72	A	87	VAL	0	0.004	0.008	20.653	-0.254	-0.254	0.000	0.000	0.000	0.000
73	A	88	GLU	-1	-0.752	-0.875	20.445	-13.792	-13.792	0.000	0.000	0.000	0.000
74	A	89	ALA	0	0.030	0.012	16.520	-0.532	-0.532	0.000	0.000	0.000	0.000
75	A	90	GLN	0	0.017	0.008	17.028	-0.267	-0.267	0.000	0.000	0.000	0.000
76	A	91	ILE	0	-0.047	-0.021	19.260	-0.090	-0.090	0.000	0.000	0.000	0.000
77	A	92	ILE	0	0.018	-0.008	14.519	-0.104	-0.104	0.000	0.000	0.000	0.000
78	A	93	GLU	-1	-0.798	-0.898	13.622	-20.451	-20.451	0.000	0.000	0.000	0.000
79	A	94	ALA	0	-0.039	-0.019	15.471	-0.368	-0.368	0.000	0.000	0.000	0.000
80	A	95	LEU	0	-0.080	-0.023	16.829	0.566	0.566	0.000	0.000	0.000	0.000
81	A	96	GLU	-1	-0.977	-0.991	13.947	-18.348	-18.348	0.000	0.000	0.000	0.000
82	A	97	VAL	0	-0.046	-0.020	11.505	-0.812	-0.812	0.000	0.000	0.000	0.000
83	A	98	ASP	-1	-0.834	-0.913	6.635	-34.169	-34.169	0.000	0.000	0.000	0.000
85	A	100	ILE	0	0.019	0.022	8.645	2.459	2.459	0.000	0.000	0.000	0.000
86	A	101	ASP	-1	-0.763	-0.889	11.144	-22.342	-22.342	0.000	0.000	0.000	0.000
87	A	102	GLU	-1	-0.724	-0.861	12.617	-15.079	-15.079	0.000	0.000	0.000	0.000
88	A	103	SER	0	-0.027	-0.027	15.692	0.525	0.525	0.000	0.000	0.000	0.000
89	A	104	GLU	-1	-0.788	-0.878	17.236	-16.446	-16.446	0.000	0.000	0.000	0.000
90	A	105	VAL	0	-0.047	-0.018	18.063	0.769	0.769	0.000	0.000	0.000	0.000
91	A	106	LEU	0	-0.045	-0.017	19.249	0.764	0.764	0.000	0.000	0.000	0.000
92	A	107	THR	0	-0.015	-0.011	22.018	0.203	0.203	0.000	0.000	0.000	0.000
93	A	108	PRO	0	0.011	-0.003	23.556	-0.213	-0.213	0.000	0.000	0.000	0.000
94	A	109	ALA	0	-0.073	-0.030	24.165	0.494	0.494	0.000	0.000	0.000	0.000
95	A	110	ASP	-1	-0.803	-0.905	24.823	-10.726	-10.726	0.000	0.000	0.000	0.000
96	A	111	TRP	0	-0.048	-0.037	24.982	-0.481	-0.481	0.000	0.000	0.000	0.000
97	A	112	THR	0	-0.097	-0.034	27.018	0.213	0.213	0.000	0.000	0.000	0.000
98	A	113	HIS	0	-0.028	-0.014	24.082	-0.126	-0.126	0.000	0.000	0.000	0.000
99	A	114	HIS	0	0.009	0.004	18.186	0.244	0.244	0.000	0.000	0.000	0.000
100	A	115	ILE	0	-0.054	-0.024	17.141	0.388	0.388	0.000	0.000	0.000	0.000
101	A	116	GLU	-1	-0.819	-0.897	17.631	-13.616	-13.616	0.000	0.000	0.000	0.000
102	A	117	LYS	1	0.764	0.854	12.779	18.166	18.166	0.000	0.000	0.000	0.000
103	A	118	ASP	-1	-0.884	-0.941	13.340	-17.149	-17.149	0.000	0.000	0.000	0.000
104	A	119	LYS	1	0.771	0.889	14.366	13.883	13.883	0.000	0.000	0.000	0.000
105	A	120	PHE	0	-0.080	-0.026	13.306	0.771	0.771	0.000	0.000	0.000	0.000
106	A	121	LYS	1	0.880	0.930	11.261	19.368	19.368	0.000	0.000	0.000	0.000
107	A	122	VAL	0	-0.007	0.009	9.269	-2.132	-2.132	0.000	0.000	0.000	0.000
108	A	123	PRO	0	-0.023	0.000	5.074	0.991	0.991	0.000	0.000	0.000	0.000
109	A	124	PHE	0	0.061	0.007	7.778	0.190	0.190	0.000	0.000	0.000	0.000
110	A	125	VAL	0	-0.047	-0.016	7.931	-1.948	-1.948	0.000	0.000	0.000	0.000
111	A	126	CYS	0	-0.005	-0.004	9.679	2.296	2.296	0.000	0.000	0.000	0.000
112	A	127	GLY	0	0.031	0.028	13.019	-0.741	-0.741	0.000	0.000	0.000	0.000
113	A	128	ALA	0	-0.036	-0.027	15.471	0.823	0.823	0.000	0.000	0.000	0.000
114	A	129	LYS	1	0.836	0.905	17.342	12.508	12.508	0.000	0.000	0.000	0.000
115	A	130	ASP	-1	-0.837	-0.920	20.182	-12.503	-12.503	0.000	0.000	0.000	0.000
116	A	131	LEU	0	0.065	0.030	18.669	-0.741	-0.741	0.000	0.000	0.000	0.000
117	A	132	GLY	0	0.038	0.013	19.373	-0.406	-0.406	0.000	0.000	0.000	0.000
118	A	133	GLU	-1	-0.874	-0.935	19.033	-14.500	-14.500	0.000	0.000	0.000	0.000
119	A	134	ALA	0	0.032	0.011	15.259	-0.529	-0.529	0.000	0.000	0.000	0.000
120	A	135	LEU	0	0.013	0.004	15.491	-0.865	-0.865	0.000	0.000	0.000	0.000
121	A	136	ARG	1	0.870	0.939	17.198	13.090	13.090	0.000	0.000	0.000	0.000
122	A	137	ARG	1	0.776	0.859	14.103	15.827	15.827	0.000	0.000	0.000	0.000
123	A	138	ILE	0	0.013	0.002	11.768	-0.671	-0.671	0.000	0.000	0.000	0.000
124	A	139	ASN	0	-0.018	-0.017	13.599	-0.184	-0.184	0.000	0.000	0.000	0.000
125	A	140	GLU	-1	-0.762	-0.831	16.038	-15.560	-15.560	0.000	0.000	0.000	0.000
126	A	141	GLY	0	0.042	0.020	12.229	0.065	0.065	0.000	0.000	0.000	0.000
127	A	142	ALA	0	-0.070	-0.034	10.770	-1.376	-1.376	0.000	0.000	0.000	0.000
128	A	143	ALA	0	-0.005	-0.004	5.265	0.099	0.099	0.000	0.000	0.000	0.000
130	A	145	ILE	0	-0.007	-0.002	7.233	3.092	3.092	0.000	0.000	0.000	0.000
131	A	146	ARG	1	0.746	0.848	9.792	18.651	18.651	0.000	0.000	0.000	0.000
132	A	147	THR	0	0.016	-0.019	11.848	1.992	1.992	0.000	0.000	0.000	0.000
133	A	148	LYS	1	0.764	0.875	15.226	14.813	14.813	0.000	0.000	0.000	0.000
134	A	149	GLY	0	0.046	0.030	17.539	-0.162	-0.162	0.000	0.000	0.000	0.000
135	A	150	GLU	-1	-0.865	-0.917	19.842	-11.348	-11.348	0.000	0.000	0.000	0.000
136	A	151	ALA	0	-0.050	-0.036	19.709	-0.164	-0.164	0.000	0.000	0.000	0.000
137	A	152	GLY	0	-0.059	-0.037	21.265	0.503	0.503	0.000	0.000	0.000	0.000
138	A	153	THR	0	-0.070	-0.052	23.639	0.120	0.120	0.000	0.000	0.000	0.000
139	A	154	GLY	0	-0.026	-0.005	23.290	0.291	0.291	0.000	0.000	0.000	0.000
140	A	155	ASP	-1	-0.804	-0.867	24.324	-11.466	-11.466	0.000	0.000	0.000	0.000
141	A	156	VAL	0	0.031	0.014	20.317	-0.428	-0.428	0.000	0.000	0.000	0.000
142	A	157	SER	0	-0.037	-0.043	22.165	-0.409	-0.409	0.000	0.000	0.000	0.000
143	A	158	GLU	-1	-0.840	-0.923	22.687	-12.329	-12.329	0.000	0.000	0.000	0.000
144	A	159	ALA	0	0.033	0.015	18.082	-0.316	-0.316	0.000	0.000	0.000	0.000
145	A	160	VAL	0	-0.006	-0.006	19.600	-0.398	-0.398	0.000	0.000	0.000	0.000
146	A	161	LYS	1	0.899	0.955	21.812	11.386	11.386	0.000	0.000	0.000	0.000
147	A	162	HIS	0	-0.049	-0.040	19.364	-0.434	-0.434	0.000	0.000	0.000	0.000
148	A	163	ILE	0	0.042	0.033	15.687	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	164	ARG	1	0.935	0.987	18.941	12.595	12.595	0.000	0.000	0.000	0.000
150	A	165	ARG	1	0.907	0.973	22.498	12.796	12.796	0.000	0.000	0.000	0.000
151	A	166	ILE	0	0.018	0.006	16.823	0.243	0.243	0.000	0.000	0.000	0.000
152	A	167	THR	0	-0.009	-0.016	19.894	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	168	GLU	-1	-0.978	-1.000	21.467	-11.510	-11.510	0.000	0.000	0.000	0.000
154	A	169	GLU	-1	-0.818	-0.926	23.174	-12.488	-12.488	0.000	0.000	0.000	0.000
155	A	170	ILE	0	0.015	0.019	18.334	0.321	0.321	0.000	0.000	0.000	0.000
156	A	171	LYS	1	0.956	0.983	22.973	13.433	13.433	0.000	0.000	0.000	0.000
157	A	172	ALA	0	-0.014	-0.001	25.817	0.455	0.455	0.000	0.000	0.000	0.000
158	A	173	CYS	0	-0.013	-0.015	25.183	0.400	0.400	0.000	0.000	0.000	0.000
159	A	174	GLN	0	-0.037	-0.034	22.813	0.335	0.335	0.000	0.000	0.000	0.000
160	A	175	GLN	0	-0.098	-0.039	27.239	0.565	0.565	0.000	0.000	0.000	0.000
161	A	176	LEU	0	-0.054	-0.018	28.676	0.463	0.463	0.000	0.000	0.000	0.000
162	A	177	LYS	1	0.946	0.959	30.731	8.404	8.404	0.000	0.000	0.000	0.000
163	A	178	SER	0	-0.012	0.013	32.843	0.136	0.136	0.000	0.000	0.000	0.000
164	A	179	GLU	-1	-0.779	-0.892	28.421	-10.783	-10.783	0.000	0.000	0.000	0.000
165	A	180	ASP	-1	-0.891	-0.938	30.477	-8.855	-8.855	0.000	0.000	0.000	0.000
166	A	181	ASP	-1	-0.923	-0.973	32.348	-8.805	-8.805	0.000	0.000	0.000	0.000
167	A	182	ILE	0	-0.006	0.000	26.003	-0.253	-0.253	0.000	0.000	0.000	0.000
168	A	183	ALA	0	-0.006	-0.015	27.361	-0.360	-0.360	0.000	0.000	0.000	0.000
169	A	184	LYS	1	0.900	0.963	28.774	8.725	8.725	0.000	0.000	0.000	0.000
170	A	185	VAL	0	0.049	0.023	26.159	-0.116	-0.116	0.000	0.000	0.000	0.000
171	A	186	ALA	0	-0.014	-0.009	24.513	-0.358	-0.358	0.000	0.000	0.000	0.000
172	A	187	GLU	-1	-0.955	-0.971	25.462	-9.743	-9.743	0.000	0.000	0.000	0.000
173	A	188	GLU	-1	-0.922	-0.968	28.061	-9.881	-9.881	0.000	0.000	0.000	0.000
174	A	189	MET	0	-0.108	-0.050	23.141	-0.380	-0.380	0.000	0.000	0.000	0.000
175	A	190	ARG	1	0.930	0.979	23.867	10.974	10.974	0.000	0.000	0.000	0.000
176	A	191	VAL	0	-0.013	-0.004	20.114	-0.495	-0.495	0.000	0.000	0.000	0.000
177	A	192	PRO	0	0.027	0.016	19.817	0.543	0.543	0.000	0.000	0.000	0.000
178	A	193	VAL	0	0.067	0.027	21.705	-0.426	-0.426	0.000	0.000	0.000	0.000
179	A	194	SER	0	-0.016	-0.007	20.511	-0.112	-0.112	0.000	0.000	0.000	0.000
180	A	195	LEU	0	0.005	0.009	15.141	-0.395	-0.395	0.000	0.000	0.000	0.000
181	A	196	LEU	0	0.018	0.008	18.370	-0.589	-0.589	0.000	0.000	0.000	0.000
182	A	197	LYS	1	0.839	0.904	20.976	11.173	11.173	0.000	0.000	0.000	0.000
183	A	198	ASP	-1	-0.812	-0.885	15.491	-17.536	-17.536	0.000	0.000	0.000	0.000
184	A	199	VAL	0	0.019	0.005	16.120	-0.329	-0.329	0.000	0.000	0.000	0.000
185	A	200	LEU	0	-0.061	-0.028	18.480	0.099	0.099	0.000	0.000	0.000	0.000
186	A	201	GLU	-1	-0.943	-0.971	20.865	-12.543	-12.543	0.000	0.000	0.000	0.000
187	A	202	LYS	1	0.806	0.884	15.296	16.509	16.509	0.000	0.000	0.000	0.000
188	A	203	GLY	0	-0.010	0.008	18.045	-0.415	-0.415	0.000	0.000	0.000	0.000
189	A	204	LYS	1	0.890	0.942	10.744	23.724	23.724	0.000	0.000	0.000	0.000
190	A	205	LEU	0	0.038	0.021	12.662	0.470	0.470	0.000	0.000	0.000	0.000
191	A	206	PRO	0	0.013	0.013	11.308	-1.124	-1.124	0.000	0.000	0.000	0.000
192	A	207	VAL	0	-0.037	-0.007	7.574	-1.788	-1.788	0.000	0.000	0.000	0.000
193	A	208	VAL	0	-0.022	-0.014	4.879	1.301	1.301	0.000	0.000	0.000	0.000
194	A	209	ASN	0	0.013	0.006	7.965	0.346	0.346	0.000	0.000	0.000	0.000
195	A	210	PHE	0	0.010	0.014	5.792	-0.089	-0.089	0.000	0.000	0.000	0.000
196	A	211	ALA	0	0.039	0.018	10.140	1.887	1.887	0.000	0.000	0.000	0.000
197	A	212	ALA	0	-0.018	-0.014	12.737	-1.364	-1.364	0.000	0.000	0.000	0.000
198	A	213	GLY	0	0.013	0.008	14.853	0.780	0.780	0.000	0.000	0.000	0.000
199	A	214	GLY	0	0.019	0.008	18.531	0.217	0.217	0.000	0.000	0.000	0.000
200	A	215	VAL	0	-0.034	-0.018	16.125	0.439	0.439	0.000	0.000	0.000	0.000
201	A	216	ALA	0	-0.012	0.005	19.212	-0.387	-0.387	0.000	0.000	0.000	0.000
202	A	217	THR	0	-0.027	-0.035	21.761	0.070	0.070	0.000	0.000	0.000	0.000
203	A	218	PRO	0	0.020	-0.011	19.196	-0.649	-0.649	0.000	0.000	0.000	0.000
204	A	219	ALA	0	0.028	0.020	19.707	-0.528	-0.528	0.000	0.000	0.000	0.000
205	A	220	ASP	-1	-0.812	-0.882	20.429	-13.873	-13.873	0.000	0.000	0.000	0.000
206	A	221	ALA	0	0.006	-0.006	15.593	-0.471	-0.471	0.000	0.000	0.000	0.000
207	A	222	ALA	0	0.025	0.016	16.740	-0.762	-0.762	0.000	0.000	0.000	0.000
208	A	223	LEU	0	-0.014	-0.004	18.569	-0.065	-0.065	0.000	0.000	0.000	0.000
209	A	224	LEU	0	-0.007	-0.021	16.035	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	225	MET	0	-0.031	0.012	11.508	-0.983	-0.983	0.000	0.000	0.000	0.000
211	A	226	GLN	0	-0.041	-0.026	15.948	0.427	0.427	0.000	0.000	0.000	0.000
212	A	227	LEU	0	-0.117	-0.056	18.793	0.727	0.727	0.000	0.000	0.000	0.000
213	A	228	GLY	0	-0.007	0.002	16.320	0.274	0.274	0.000	0.000	0.000	0.000
214	A	229	CYS	0	-0.076	-0.020	12.608	-0.680	-0.680	0.000	0.000	0.000	0.000
215	A	230	ASP	-1	-0.831	-0.926	8.270	-30.103	-30.103	0.000	0.000	0.000	0.000
216	A	231	GLY	0	-0.010	-0.023	8.765	-2.897	-2.897	0.000	0.000	0.000	0.000
217	A	232	VAL	0	-0.006	0.015	9.772	1.938	1.938	0.000	0.000	0.000	0.000
218	A	233	PHE	0	-0.009	-0.012	8.264	-1.716	-1.716	0.000	0.000	0.000	0.000
219	A	234	VAL	0	0.026	0.011	12.149	1.655	1.655	0.000	0.000	0.000	0.000
220	A	235	GLY	0	0.060	0.024	15.355	-0.462	-0.462	0.000	0.000	0.000	0.000
221	A	236	SER	0	-0.015	-0.034	17.827	0.302	0.302	0.000	0.000	0.000	0.000
222	A	237	GLY	0	-0.034	-0.003	20.241	0.622	0.622	0.000	0.000	0.000	0.000
223	A	238	ILE	0	0.060	0.032	17.438	0.571	0.571	0.000	0.000	0.000	0.000
224	A	239	PHE	0	-0.023	-0.026	17.736	0.580	0.580	0.000	0.000	0.000	0.000
225	A	240	LYS	1	0.805	0.903	23.015	12.444	12.444	0.000	0.000	0.000	0.000
226	A	241	SER	0	0.005	0.023	23.883	0.451	0.451	0.000	0.000	0.000	0.000
227	A	242	SER	0	0.031	0.005	26.337	0.133	0.133	0.000	0.000	0.000	0.000
228	A	243	ASN	0	-0.058	-0.035	25.613	-0.124	-0.124	0.000	0.000	0.000	0.000
229	A	244	PRO	0	0.052	0.033	22.312	-0.392	-0.392	0.000	0.000	0.000	0.000
230	A	245	VAL	0	0.025	0.011	20.663	-0.648	-0.648	0.000	0.000	0.000	0.000
231	A	246	ARG	1	0.901	0.971	20.696	10.503	10.503	0.000	0.000	0.000	0.000
232	A	247	LEU	0	0.067	0.034	20.713	-0.439	-0.439	0.000	0.000	0.000	0.000
233	A	248	ALA	0	0.002	-0.003	16.814	-0.653	-0.653	0.000	0.000	0.000	0.000
234	A	249	THR	0	0.000	-0.019	16.478	-1.133	-1.133	0.000	0.000	0.000	0.000
235	A	250	ALA	0	0.000	0.012	17.558	-0.548	-0.548	0.000	0.000	0.000	0.000
236	A	251	VAL	0	0.019	0.004	14.843	-0.220	-0.220	0.000	0.000	0.000	0.000
237	A	252	VAL	0	-0.008	0.016	12.246	-0.971	-0.971	0.000	0.000	0.000	0.000
238	A	253	GLU	-1	-0.818	-0.917	14.209	-17.445	-17.445	0.000	0.000	0.000	0.000
239	A	254	ALA	0	-0.032	-0.020	16.848	0.033	0.033	0.000	0.000	0.000	0.000
240	A	255	THR	0	-0.021	-0.039	11.683	0.070	0.070	0.000	0.000	0.000	0.000
241	A	256	THR	0	-0.063	-0.028	13.151	-1.729	-1.729	0.000	0.000	0.000	0.000
242	A	257	HIS	0	-0.081	-0.050	14.215	0.482	0.482	0.000	0.000	0.000	0.000
243	A	258	PHE	0	0.011	0.014	14.399	1.050	1.050	0.000	0.000	0.000	0.000
244	A	259	ASP	-1	-0.838	-0.914	18.443	-14.800	-14.800	0.000	0.000	0.000	0.000
245	A	260	ASN	0	-0.044	-0.012	21.117	1.286	1.286	0.000	0.000	0.000	0.000
246	A	261	PRO	0	0.042	0.004	23.139	0.009	0.009	0.000	0.000	0.000	0.000
247	A	262	SER	0	-0.060	-0.027	25.777	0.209	0.209	0.000	0.000	0.000	0.000
248	A	263	LYS	1	0.848	0.924	20.585	14.371	14.371	0.000	0.000	0.000	0.000
249	A	264	LEU	0	0.020	0.013	20.009	-0.134	-0.134	0.000	0.000	0.000	0.000
250	A	265	LEU	0	-0.008	0.009	23.464	0.115	0.115	0.000	0.000	0.000	0.000
251	A	266	GLU	-1	-0.910	-0.934	24.365	-12.453	-12.453	0.000	0.000	0.000	0.000
252	A	267	VAL	0	-0.024	-0.019	20.540	0.174	0.174	0.000	0.000	0.000	0.000
253	A	268	SER	0	-0.011	-0.025	23.792	-0.337	-0.337	0.000	0.000	0.000	0.000
254	A	269	SER	0	-0.079	-0.042	25.577	0.540	0.540	0.000	0.000	0.000	0.000
255	A	270	ASP	-1	-0.971	-0.987	28.115	-9.946	-9.946	0.000	0.000	0.000	0.000
256	A	271	LEU	0	-0.013	-0.013	23.894	-0.192	-0.192	0.000	0.000	0.000	0.000
257	A	272	GLY	0	-0.060	-0.017	27.671	-0.097	-0.097	0.000	0.000	0.000	0.000
258	A	273	GLU	-2	-1.826	-1.903	28.270	-20.924	-20.924	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:LEU)