FMO DATABASE

FMODB ID: 3ZQYL

Calculation Name: 3BK5-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3BK5

Chain ID: A

ChEMBL ID:

UniProt ID: Q87Q63

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	236
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3155124.460688
FMO2-HF: Nuclear repulsion	3059695.993128
FMO2-HF: Total energy	-95428.46756
FMO2-MP2: Total energy	-95708.68129

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:-1:ASN)

Summations of interaction energy for fragment #1(A:-1:ASN)

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.
-58.634	-51.379	11.101	-8.534	-9.82	-0.092

Interaction energy analysis for fragmet #1(A:-1:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.794 / q_NPA : 0.888

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	1	GLU	-1	-0.844	-0.923	2.861	-37.274	-34.350	0.279	-1.092	-2.111	0.005
4	A	2	LYS	1	0.907	0.964	2.681	44.269	45.494	0.310	-0.359	-1.175	-0.003
5	A	3	GLY	0	-0.025	-0.023	4.195	4.138	4.284	-0.001	-0.037	-0.109	0.000
126	A	124	ASN	0	0.026	0.003	1.899	-39.466	-39.474	6.106	-3.304	-2.793	-0.049
127	A	125	HIS	0	0.025	0.028	2.667	8.317	9.669	0.107	-0.496	-0.962	-0.003
128	A	126	LEU	0	-0.064	-0.029	2.209	-33.258	-31.721	4.301	-3.245	-2.593	-0.042
129	A	127	LYS	1	0.922	0.961	5.017	25.303	25.382	-0.001	-0.001	-0.077	0.000
6	A	4	LEU	0	0.005	-0.002	5.902	5.597	5.597	0.000	0.000	0.000	0.000
7	A	5	GLU	-1	-0.891	-0.939	7.300	-31.153	-31.153	0.000	0.000	0.000	0.000
8	A	6	ILE	0	-0.017	-0.014	6.782	2.750	2.750	0.000	0.000	0.000	0.000
9	A	7	ALA	0	-0.037	-0.022	9.933	2.905	2.905	0.000	0.000	0.000	0.000
10	A	8	GLN	0	0.025	0.002	11.714	1.725	1.725	0.000	0.000	0.000	0.000
11	A	9	GLU	-1	-0.782	-0.848	12.821	-19.472	-19.472	0.000	0.000	0.000	0.000
12	A	10	ARG	1	0.860	0.924	13.542	21.942	21.942	0.000	0.000	0.000	0.000
13	A	11	LYS	1	0.802	0.924	15.806	15.911	15.911	0.000	0.000	0.000	0.000
14	A	12	ALA	0	0.118	0.061	17.500	0.877	0.877	0.000	0.000	0.000	0.000
15	A	13	ARG	1	0.719	0.829	16.758	18.763	18.763	0.000	0.000	0.000	0.000
16	A	14	ASP	-1	-0.853	-0.911	20.303	-12.655	-12.655	0.000	0.000	0.000	0.000
17	A	15	GLU	-1	-0.780	-0.894	20.766	-14.623	-14.623	0.000	0.000	0.000	0.000
18	A	16	GLY	0	-0.081	-0.036	24.008	0.131	0.131	0.000	0.000	0.000	0.000
19	A	17	TRP	0	-0.035	0.002	25.661	0.708	0.708	0.000	0.000	0.000	0.000
20	A	18	GLY	0	0.039	0.016	29.821	0.424	0.424	0.000	0.000	0.000	0.000
21	A	19	ASP	-1	-0.762	-0.865	32.127	-8.829	-8.829	0.000	0.000	0.000	0.000
22	A	20	SER	0	0.019	-0.001	31.432	-0.126	-0.126	0.000	0.000	0.000	0.000
23	A	21	ILE	0	-0.060	-0.025	34.010	0.123	0.123	0.000	0.000	0.000	0.000
24	A	22	ALA	0	0.016	0.016	33.540	0.014	0.014	0.000	0.000	0.000	0.000
25	A	23	THR	0	-0.034	-0.017	35.686	0.213	0.213	0.000	0.000	0.000	0.000
26	A	24	MET	0	-0.030	-0.029	30.950	-0.172	-0.172	0.000	0.000	0.000	0.000
27	A	25	GLU	-1	-0.891	-0.950	35.705	-7.909	-7.909	0.000	0.000	0.000	0.000
28	A	26	MET	0	-0.006	-0.006	32.888	-0.250	-0.250	0.000	0.000	0.000	0.000
29	A	27	ILE	0	0.032	0.024	34.933	0.277	0.277	0.000	0.000	0.000	0.000
30	A	28	LEU	0	-0.039	-0.020	34.634	-0.350	-0.350	0.000	0.000	0.000	0.000
31	A	29	LYS	1	0.856	0.937	34.581	9.238	9.238	0.000	0.000	0.000	0.000
32	A	30	ASN	0	0.033	0.002	34.783	-0.118	-0.118	0.000	0.000	0.000	0.000
33	A	31	ALA	0	0.000	-0.004	36.339	0.047	0.047	0.000	0.000	0.000	0.000
34	A	32	GLN	0	-0.006	-0.005	39.267	0.022	0.022	0.000	0.000	0.000	0.000
35	A	33	GLY	0	0.012	0.001	41.045	0.228	0.228	0.000	0.000	0.000	0.000
36	A	34	GLU	-1	-0.856	-0.913	39.432	-8.394	-8.394	0.000	0.000	0.000	0.000
37	A	35	SER	0	-0.069	-0.067	38.372	0.013	0.013	0.000	0.000	0.000	0.000
38	A	36	SER	0	-0.044	-0.003	39.397	0.228	0.228	0.000	0.000	0.000	0.000
39	A	37	THR	0	0.018	0.003	39.256	-0.268	-0.268	0.000	0.000	0.000	0.000
40	A	38	ARG	1	0.838	0.914	37.029	8.556	8.556	0.000	0.000	0.000	0.000
41	A	39	LEU	0	0.033	0.025	39.181	-0.149	-0.149	0.000	0.000	0.000	0.000
42	A	40	MET	0	-0.045	-0.023	34.208	0.183	0.183	0.000	0.000	0.000	0.000
43	A	41	ARG	1	0.866	0.904	38.228	7.488	7.488	0.000	0.000	0.000	0.000
44	A	42	LEU	0	-0.008	0.001	30.575	0.019	0.019	0.000	0.000	0.000	0.000
45	A	43	LYS	1	0.946	0.981	35.313	8.018	8.018	0.000	0.000	0.000	0.000
46	A	44	SER	0	0.021	-0.008	30.313	-0.219	-0.219	0.000	0.000	0.000	0.000
47	A	45	LEU	0	-0.020	-0.007	31.665	0.255	0.255	0.000	0.000	0.000	0.000
48	A	46	GLU	-1	-0.727	-0.836	26.507	-11.917	-11.917	0.000	0.000	0.000	0.000
49	A	47	VAL	0	-0.035	-0.029	28.389	0.451	0.451	0.000	0.000	0.000	0.000
50	A	48	GLU	-1	-0.912	-0.956	27.908	-11.234	-11.234	0.000	0.000	0.000	0.000
51	A	49	GLY	0	-0.018	-0.002	25.800	0.181	0.181	0.000	0.000	0.000	0.000
52	A	50	ASP	-1	-0.827	-0.901	25.698	-11.920	-11.920	0.000	0.000	0.000	0.000
53	A	51	GLY	0	0.004	0.004	24.875	-0.219	-0.219	0.000	0.000	0.000	0.000
54	A	52	ASP	-1	-0.881	-0.936	25.500	-12.030	-12.030	0.000	0.000	0.000	0.000
55	A	53	LYS	1	0.793	0.887	27.782	9.576	9.576	0.000	0.000	0.000	0.000
56	A	54	GLY	0	0.033	0.020	31.187	-0.050	-0.050	0.000	0.000	0.000	0.000
57	A	55	LEU	0	-0.055	-0.034	31.999	0.129	0.129	0.000	0.000	0.000	0.000
58	A	56	THR	0	0.009	0.010	33.887	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	57	ILE	0	-0.032	-0.031	36.296	0.173	0.173	0.000	0.000	0.000	0.000
60	A	58	PHE	0	0.045	0.013	35.937	-0.073	-0.073	0.000	0.000	0.000	0.000
61	A	59	ASP	-1	-0.806	-0.862	41.153	-7.324	-7.324	0.000	0.000	0.000	0.000
62	A	60	GLN	0	-0.013	0.014	43.220	0.280	0.280	0.000	0.000	0.000	0.000
63	A	61	PRO	0	0.085	0.035	42.792	-0.195	-0.195	0.000	0.000	0.000	0.000
64	A	62	ARG	1	0.985	0.972	45.896	6.092	6.092	0.000	0.000	0.000	0.000
65	A	63	ASP	-1	-0.927	-0.954	44.908	-7.141	-7.141	0.000	0.000	0.000	0.000
66	A	64	VAL	0	-0.015	-0.008	41.000	-0.115	-0.115	0.000	0.000	0.000	0.000
67	A	65	THR	0	-0.043	-0.028	43.724	-0.070	-0.070	0.000	0.000	0.000	0.000
68	A	66	GLY	0	0.000	-0.002	44.835	0.141	0.141	0.000	0.000	0.000	0.000
69	A	67	THR	0	-0.091	-0.048	40.047	0.014	0.014	0.000	0.000	0.000	0.000
70	A	68	ALA	0	-0.010	0.001	39.621	-0.088	-0.088	0.000	0.000	0.000	0.000
71	A	69	PHE	0	-0.017	-0.020	30.958	0.118	0.118	0.000	0.000	0.000	0.000
72	A	70	LEU	0	-0.016	0.013	34.934	-0.026	-0.026	0.000	0.000	0.000	0.000
73	A	71	ASN	0	0.039	0.003	27.746	-0.109	-0.109	0.000	0.000	0.000	0.000
74	A	72	HIS	0	-0.050	-0.043	30.982	0.017	0.017	0.000	0.000	0.000	0.000
75	A	73	SER	0	0.021	0.019	25.317	-0.027	-0.027	0.000	0.000	0.000	0.000
76	A	74	HIS	1	0.729	0.846	26.210	11.094	11.094	0.000	0.000	0.000	0.000
77	A	75	THR	0	0.053	0.023	21.611	-0.397	-0.397	0.000	0.000	0.000	0.000
78	A	76	ILE	0	-0.024	-0.004	20.169	-0.597	-0.597	0.000	0.000	0.000	0.000
79	A	77	GLY	0	-0.014	-0.011	23.066	0.616	0.616	0.000	0.000	0.000	0.000
80	A	78	ALA	0	-0.051	-0.033	24.543	-0.306	-0.306	0.000	0.000	0.000	0.000
81	A	79	ASP	-1	-0.732	-0.850	24.944	-12.732	-12.732	0.000	0.000	0.000	0.000
82	A	80	ASP	-1	-0.841	-0.878	27.851	-9.512	-9.512	0.000	0.000	0.000	0.000
83	A	81	GLN	0	-0.018	-0.029	28.016	0.243	0.243	0.000	0.000	0.000	0.000
84	A	82	TRP	0	-0.031	-0.030	32.826	0.306	0.306	0.000	0.000	0.000	0.000
85	A	83	LEU	0	0.012	0.020	36.388	-0.103	-0.103	0.000	0.000	0.000	0.000
86	A	84	TYR	0	0.009	-0.003	38.264	0.232	0.232	0.000	0.000	0.000	0.000
87	A	85	LEU	0	0.040	0.013	41.522	-0.027	-0.027	0.000	0.000	0.000	0.000
88	A	86	PRO	0	0.049	0.019	44.402	0.150	0.150	0.000	0.000	0.000	0.000
89	A	87	ALA	0	0.001	0.005	47.566	0.144	0.144	0.000	0.000	0.000	0.000
90	A	88	LEU	0	-0.003	-0.003	48.796	0.130	0.130	0.000	0.000	0.000	0.000
91	A	89	LYS	0	0.033	0.039	48.267	0.012	0.012	0.000	0.000	0.000	0.000
92	A	90	ARG	1	0.881	0.950	45.602	6.435	6.435	0.000	0.000	0.000	0.000
93	A	91	VAL	0	0.068	0.041	40.679	-0.083	-0.083	0.000	0.000	0.000	0.000
94	A	92	LYS	1	0.907	0.951	39.948	7.572	7.572	0.000	0.000	0.000	0.000
95	A	93	ARG	1	0.884	0.930	34.209	8.948	8.948	0.000	0.000	0.000	0.000
96	A	94	ILE	0	-0.012	0.002	31.834	0.168	0.168	0.000	0.000	0.000	0.000
97	A	95	SER	0	0.002	-0.001	33.110	-0.253	-0.253	0.000	0.000	0.000	0.000
98	A	96	SER	0	0.120	0.045	26.780	-0.159	-0.159	0.000	0.000	0.000	0.000
99	A	97	ARG	1	0.903	0.950	27.907	9.627	9.627	0.000	0.000	0.000	0.000
100	A	98	ASN	0	-0.055	-0.034	29.669	-0.097	-0.097	0.000	0.000	0.000	0.000
101	A	99	LYS	1	0.886	0.945	22.050	13.681	13.681	0.000	0.000	0.000	0.000
102	A	100	SER	0	0.048	0.035	25.474	-0.119	-0.119	0.000	0.000	0.000	0.000
103	A	101	GLY	0	-0.061	-0.017	26.724	0.033	0.033	0.000	0.000	0.000	0.000
104	A	102	PRO	0	0.012	0.005	29.758	-0.193	-0.193	0.000	0.000	0.000	0.000
105	A	103	PHE	0	0.051	0.019	30.855	0.405	0.405	0.000	0.000	0.000	0.000
106	A	104	MET	0	-0.037	-0.006	32.561	0.043	0.043	0.000	0.000	0.000	0.000
107	A	105	GLY	0	0.027	0.013	35.318	0.177	0.177	0.000	0.000	0.000	0.000
108	A	106	SER	0	-0.011	-0.011	31.975	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	107	GLU	-1	-0.844	-0.930	28.138	-10.512	-10.512	0.000	0.000	0.000	0.000
110	A	108	PHE	0	0.018	0.019	25.732	-0.630	-0.630	0.000	0.000	0.000	0.000
111	A	109	ALA	0	-0.019	-0.012	25.383	0.456	0.456	0.000	0.000	0.000	0.000
112	A	110	TYR	0	-0.007	-0.016	27.353	0.038	0.038	0.000	0.000	0.000	0.000
113	A	111	GLU	-1	-0.763	-0.859	22.180	-13.815	-13.815	0.000	0.000	0.000	0.000
114	A	112	ASP	-1	-0.739	-0.822	23.110	-13.837	-13.837	0.000	0.000	0.000	0.000
115	A	113	LEU	0	-0.042	-0.019	24.383	0.048	0.048	0.000	0.000	0.000	0.000
116	A	114	SER	0	-0.057	-0.023	24.626	0.348	0.348	0.000	0.000	0.000	0.000
117	A	115	SER	0	-0.022	-0.035	23.658	-0.181	-0.181	0.000	0.000	0.000	0.000
118	A	116	PHE	0	-0.061	-0.044	13.998	-0.531	-0.531	0.000	0.000	0.000	0.000
119	A	117	GLU	-1	-0.746	-0.829	19.367	-14.582	-14.582	0.000	0.000	0.000	0.000
120	A	118	ILE	0	0.012	0.000	13.559	-0.972	-0.972	0.000	0.000	0.000	0.000
121	A	119	GLU	-1	-0.843	-0.940	15.258	-17.809	-17.809	0.000	0.000	0.000	0.000
122	A	120	LYS	1	0.824	0.925	17.576	14.252	14.252	0.000	0.000	0.000	0.000
123	A	121	TYR	0	-0.046	-0.031	12.708	0.078	0.078	0.000	0.000	0.000	0.000
124	A	122	ARG	1	0.930	0.982	9.797	22.533	22.533	0.000	0.000	0.000	0.000
125	A	123	PHE	0	0.034	0.014	7.966	0.042	0.042	0.000	0.000	0.000	0.000
130	A	128	ASP	-1	-0.773	-0.880	7.071	-31.605	-31.605	0.000	0.000	0.000	0.000
131	A	129	GLU	-1	-0.882	-0.932	9.969	-21.072	-21.072	0.000	0.000	0.000	0.000
132	A	130	LYS	1	0.884	0.916	13.344	17.575	17.575	0.000	0.000	0.000	0.000
133	A	131	PHE	0	0.028	0.011	16.807	0.473	0.473	0.000	0.000	0.000	0.000
134	A	132	ASN	0	0.018	0.000	18.585	0.182	0.182	0.000	0.000	0.000	0.000
135	A	133	GLY	0	0.020	0.007	22.083	0.323	0.323	0.000	0.000	0.000	0.000
136	A	134	GLN	0	-0.012	0.005	19.212	0.056	0.056	0.000	0.000	0.000	0.000
137	A	135	ASP	-1	-0.822	-0.883	15.548	-18.829	-18.829	0.000	0.000	0.000	0.000
138	A	136	VAL	0	-0.046	-0.029	12.886	0.346	0.346	0.000	0.000	0.000	0.000
139	A	137	PHE	0	0.022	0.007	8.436	-1.977	-1.977	0.000	0.000	0.000	0.000
140	A	138	VAL	0	-0.016	-0.006	8.865	2.230	2.230	0.000	0.000	0.000	0.000
141	A	139	LEU	0	-0.032	-0.022	6.699	-6.559	-6.559	0.000	0.000	0.000	0.000
142	A	140	GLU	-1	-0.849	-0.918	6.828	-28.246	-28.246	0.000	0.000	0.000	0.000
143	A	141	GLN	0	0.036	0.007	8.218	-3.384	-3.384	0.000	0.000	0.000	0.000
144	A	142	ILE	0	0.001	-0.009	9.270	2.229	2.229	0.000	0.000	0.000	0.000
145	A	143	PRO	0	0.017	0.012	12.463	-0.109	-0.109	0.000	0.000	0.000	0.000
146	A	144	THR	0	-0.030	-0.014	15.513	0.005	0.005	0.000	0.000	0.000	0.000
147	A	145	ASP	-1	-0.770	-0.855	17.480	-12.265	-12.265	0.000	0.000	0.000	0.000
148	A	146	LYS	1	0.964	0.967	20.929	12.565	12.565	0.000	0.000	0.000	0.000
149	A	147	ASN	0	-0.076	-0.050	22.177	0.646	0.646	0.000	0.000	0.000	0.000
150	A	148	SER	0	-0.015	-0.021	20.297	0.189	0.189	0.000	0.000	0.000	0.000
151	A	149	GLY	0	-0.032	-0.033	22.343	0.265	0.265	0.000	0.000	0.000	0.000
152	A	150	TYR	0	-0.100	-0.087	18.018	0.169	0.169	0.000	0.000	0.000	0.000
153	A	151	THR	0	-0.048	-0.033	16.000	-0.402	-0.402	0.000	0.000	0.000	0.000
154	A	152	LYS	1	0.839	0.913	10.924	24.025	24.025	0.000	0.000	0.000	0.000
155	A	153	GLN	0	0.027	0.031	13.336	0.854	0.854	0.000	0.000	0.000	0.000
156	A	154	VAL	0	-0.018	-0.003	10.392	-2.413	-2.413	0.000	0.000	0.000	0.000
157	A	155	VAL	0	-0.003	0.003	11.486	2.441	2.441	0.000	0.000	0.000	0.000
158	A	156	TRP	0	-0.006	-0.020	11.546	-2.508	-2.508	0.000	0.000	0.000	0.000
159	A	157	LEU	0	-0.001	0.002	11.823	1.726	1.726	0.000	0.000	0.000	0.000
160	A	158	ASP	-1	-0.751	-0.875	13.350	-17.845	-17.845	0.000	0.000	0.000	0.000
161	A	159	LYS	1	0.880	0.924	11.521	25.178	25.178	0.000	0.000	0.000	0.000
162	A	160	ALA	0	-0.007	0.014	15.335	0.186	0.186	0.000	0.000	0.000	0.000
163	A	161	HIS	1	0.830	0.894	18.790	14.829	14.829	0.000	0.000	0.000	0.000
164	A	162	TYR	0	-0.024	-0.019	12.457	0.109	0.109	0.000	0.000	0.000	0.000
165	A	163	ARG	1	0.851	0.941	16.522	14.657	14.657	0.000	0.000	0.000	0.000
166	A	164	PRO	0	0.000	0.011	16.556	-0.924	-0.924	0.000	0.000	0.000	0.000
167	A	165	LEU	0	-0.011	-0.002	17.300	1.210	1.210	0.000	0.000	0.000	0.000
168	A	166	LYS	1	0.843	0.911	16.849	18.987	18.987	0.000	0.000	0.000	0.000
169	A	167	VAL	0	-0.004	0.004	16.020	-1.428	-1.428	0.000	0.000	0.000	0.000
170	A	168	GLU	-1	-0.854	-0.889	15.798	-17.276	-17.276	0.000	0.000	0.000	0.000
171	A	169	PHE	0	0.015	-0.006	16.114	-1.334	-1.334	0.000	0.000	0.000	0.000
172	A	170	TYR	0	0.000	-0.020	15.235	0.609	0.609	0.000	0.000	0.000	0.000
173	A	171	ASP	-1	-0.698	-0.841	18.116	-13.961	-13.961	0.000	0.000	0.000	0.000
174	A	172	ARG	1	0.844	0.904	19.748	11.801	11.801	0.000	0.000	0.000	0.000
175	A	173	LYS	1	0.865	0.933	21.838	12.056	12.056	0.000	0.000	0.000	0.000
176	A	174	GLY	0	0.008	0.019	18.018	-0.051	-0.051	0.000	0.000	0.000	0.000
177	A	175	ALA	0	-0.020	0.000	18.228	-0.672	-0.672	0.000	0.000	0.000	0.000
178	A	176	LEU	0	-0.006	0.002	18.432	-0.232	-0.232	0.000	0.000	0.000	0.000
179	A	177	LEU	0	-0.021	0.004	20.364	0.708	0.708	0.000	0.000	0.000	0.000
180	A	178	LYS	1	0.824	0.882	21.643	13.498	13.498	0.000	0.000	0.000	0.000
181	A	179	THR	0	-0.001	0.004	19.964	-0.811	-0.811	0.000	0.000	0.000	0.000
182	A	180	LEU	0	0.013	0.025	20.891	0.710	0.710	0.000	0.000	0.000	0.000
183	A	181	THR	0	-0.059	-0.032	20.933	-0.734	-0.734	0.000	0.000	0.000	0.000
184	A	182	PHE	0	0.011	0.001	20.081	0.474	0.474	0.000	0.000	0.000	0.000
185	A	183	ALA	0	0.026	0.004	23.857	-0.241	-0.241	0.000	0.000	0.000	0.000
186	A	184	ASN	0	-0.004	-0.011	26.655	0.109	0.109	0.000	0.000	0.000	0.000
187	A	185	TYR	0	-0.020	-0.028	21.098	0.404	0.404	0.000	0.000	0.000	0.000
188	A	186	LYS	1	0.870	0.955	27.251	10.132	10.132	0.000	0.000	0.000	0.000
189	A	187	GLN	0	0.034	0.027	26.277	-0.797	-0.797	0.000	0.000	0.000	0.000
190	A	188	TYR	0	0.014	-0.017	28.688	0.547	0.547	0.000	0.000	0.000	0.000
191	A	189	LEU	0	0.005	-0.005	29.741	-0.292	-0.292	0.000	0.000	0.000	0.000
192	A	190	ASP	-1	-0.947	-0.965	30.033	-10.151	-10.151	0.000	0.000	0.000	0.000
193	A	191	LYS	1	0.821	0.932	23.262	12.777	12.777	0.000	0.000	0.000	0.000
194	A	192	TYR	0	-0.002	-0.011	25.082	-0.377	-0.377	0.000	0.000	0.000	0.000
195	A	193	TRP	0	-0.014	-0.016	23.062	0.395	0.395	0.000	0.000	0.000	0.000
196	A	194	ARG	1	0.820	0.878	24.622	12.176	12.176	0.000	0.000	0.000	0.000
197	A	195	ALA	0	-0.007	-0.006	24.938	0.191	0.191	0.000	0.000	0.000	0.000
198	A	196	HIS	0	-0.010	-0.001	26.933	0.069	0.069	0.000	0.000	0.000	0.000
199	A	197	THR	0	0.025	0.014	29.015	0.452	0.452	0.000	0.000	0.000	0.000
200	A	198	MET	0	-0.015	-0.001	24.548	-0.550	-0.550	0.000	0.000	0.000	0.000
201	A	199	ALA	0	0.045	0.037	26.628	0.367	0.367	0.000	0.000	0.000	0.000
202	A	200	MET	0	-0.029	0.007	23.272	-0.831	-0.831	0.000	0.000	0.000	0.000
203	A	201	THR	0	0.013	-0.010	25.488	0.719	0.719	0.000	0.000	0.000	0.000
204	A	202	ASN	0	-0.045	-0.042	25.249	-0.826	-0.826	0.000	0.000	0.000	0.000
205	A	203	HIS	0	0.014	-0.018	22.561	0.846	0.846	0.000	0.000	0.000	0.000
206	A	204	GLN	0	-0.072	-0.043	23.939	0.643	0.643	0.000	0.000	0.000	0.000
207	A	205	THR	0	-0.067	-0.031	28.365	0.378	0.378	0.000	0.000	0.000	0.000
208	A	206	GLY	0	-0.011	0.013	30.478	0.280	0.280	0.000	0.000	0.000	0.000
209	A	207	LYS	1	0.881	0.971	30.944	9.218	9.218	0.000	0.000	0.000	0.000
210	A	208	SER	0	0.056	0.014	30.070	-0.389	-0.389	0.000	0.000	0.000	0.000
211	A	209	THR	0	-0.050	-0.039	30.080	0.396	0.396	0.000	0.000	0.000	0.000
212	A	210	GLU	-1	-0.826	-0.891	29.805	-9.931	-9.931	0.000	0.000	0.000	0.000
213	A	211	LEU	0	-0.036	-0.014	28.629	0.358	0.358	0.000	0.000	0.000	0.000
214	A	212	ASN	0	0.033	0.012	30.638	-0.601	-0.601	0.000	0.000	0.000	0.000
215	A	213	THR	0	0.016	0.003	31.640	0.159	0.159	0.000	0.000	0.000	0.000
216	A	214	SER	0	-0.029	-0.010	34.172	-0.087	-0.087	0.000	0.000	0.000	0.000
217	A	215	ASP	-1	-0.891	-0.956	37.281	-8.171	-8.171	0.000	0.000	0.000	0.000
218	A	216	LEU	0	-0.057	-0.024	30.704	-0.184	-0.184	0.000	0.000	0.000	0.000
219	A	217	ARG	1	0.940	0.991	35.299	7.994	7.994	0.000	0.000	0.000	0.000
220	A	218	PHE	0	0.033	-0.007	29.200	-0.178	-0.178	0.000	0.000	0.000	0.000
221	A	219	GLN	0	-0.051	-0.023	33.708	0.066	0.066	0.000	0.000	0.000	0.000
222	A	220	THR	0	-0.118	-0.087	36.416	0.321	0.321	0.000	0.000	0.000	0.000
223	A	221	GLY	0	-0.004	-0.002	38.782	0.254	0.254	0.000	0.000	0.000	0.000
224	A	222	LEU	0	-0.095	-0.031	36.559	0.154	0.154	0.000	0.000	0.000	0.000
225	A	223	GLU	-1	-0.829	-0.915	38.058	-7.754	-7.754	0.000	0.000	0.000	0.000
226	A	224	GLU	-1	-0.807	-0.920	35.112	-9.376	-9.376	0.000	0.000	0.000	0.000
227	A	225	ASN	0	-0.100	-0.060	37.885	-0.112	-0.112	0.000	0.000	0.000	0.000
228	A	226	ASP	-1	-0.857	-0.919	39.354	-7.706	-7.706	0.000	0.000	0.000	0.000
229	A	227	PHE	0	-0.008	-0.007	34.377	-0.060	-0.060	0.000	0.000	0.000	0.000
230	A	228	ASN	0	0.033	0.024	37.737	-0.132	-0.132	0.000	0.000	0.000	0.000
231	A	229	LYS	1	0.980	0.978	38.842	7.973	7.973	0.000	0.000	0.000	0.000
232	A	230	ASN	0	-0.055	-0.040	40.350	0.017	0.017	0.000	0.000	0.000	0.000
233	A	231	VAL	0	0.039	0.029	41.148	0.181	0.181	0.000	0.000	0.000	0.000
234	A	232	LEU	0	-0.047	-0.023	39.006	0.052	0.052	0.000	0.000	0.000	0.000
235	A	233	LYS	1	0.780	0.887	43.066	6.822	6.822	0.000	0.000	0.000	0.000
236	A	234	ARG	0	0.013	0.016	46.093	0.016	0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-1:ASN)