FMO DATABASE

FMODB ID: VYM21

Calculation Name: 4Z9X-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4Z9X

Chain ID: A

ChEMBL ID:

UniProt ID: Q9A0T1

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	262
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3212712.408708
FMO2-HF: Nuclear repulsion	3113952.555335
FMO2-HF: Total energy	-98759.853373
FMO2-MP2: Total energy	-99045.109011

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:3:ASN)

Summations of interaction energy for fragment #1(A:3: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.
-91.589	-87.49	0.236	-1.911	-2.425	-0.012

Interaction energy analysis for fragmet #1(A:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.841 / q_NPA : 0.901

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	5	PHE	0	0.026	0.008	3.644	3.777	6.177	0.002	-1.043	-1.360	-0.003
4	A	6	SER	0	-0.052	-0.013	2.417	2.904	4.466	0.235	-0.820	-0.976	-0.009
5	A	7	LEU	0	0.029	0.011	4.302	3.763	3.900	-0.001	-0.048	-0.089	0.000
6	A	8	GLN	0	-0.039	-0.010	6.188	5.393	5.393	0.000	0.000	0.000	0.000
7	A	9	GLY	0	-0.015	0.009	7.978	-0.360	-0.360	0.000	0.000	0.000	0.000
8	A	10	LYS	1	0.844	0.928	8.486	30.703	30.703	0.000	0.000	0.000	0.000
9	A	11	ILE	0	0.002	0.009	12.304	-0.148	-0.148	0.000	0.000	0.000	0.000
10	A	12	ALA	0	-0.012	-0.015	14.718	0.043	0.043	0.000	0.000	0.000	0.000
11	A	13	LEU	0	0.017	0.027	16.735	0.472	0.472	0.000	0.000	0.000	0.000
12	A	14	ILE	0	-0.019	-0.013	17.019	-0.102	-0.102	0.000	0.000	0.000	0.000
13	A	15	THR	0	0.074	0.023	21.281	0.412	0.412	0.000	0.000	0.000	0.000
14	A	16	GLY	0	0.029	0.014	25.052	-0.044	-0.044	0.000	0.000	0.000	0.000
15	A	17	ALA	0	-0.040	0.000	22.458	0.118	0.118	0.000	0.000	0.000	0.000
16	A	18	SER	0	-0.014	-0.025	24.297	-0.370	-0.370	0.000	0.000	0.000	0.000
17	A	19	TYR	0	-0.015	-0.021	26.416	0.058	0.058	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.000	-0.002	25.949	-0.156	-0.156	0.000	0.000	0.000	0.000
19	A	21	ILE	0	0.015	-0.003	22.307	-0.406	-0.406	0.000	0.000	0.000	0.000
20	A	22	GLY	0	0.065	0.043	21.526	-0.716	-0.716	0.000	0.000	0.000	0.000
21	A	23	PHE	0	-0.002	0.012	20.634	-0.772	-0.772	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.861	-0.921	20.196	-14.934	-14.934	0.000	0.000	0.000	0.000
23	A	25	ILE	0	-0.016	-0.009	16.508	-0.999	-0.999	0.000	0.000	0.000	0.000
24	A	26	ALA	0	0.043	0.019	15.909	-1.382	-1.382	0.000	0.000	0.000	0.000
25	A	27	LYS	1	0.843	0.905	16.015	13.917	13.917	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.007	0.009	13.563	-1.074	-1.074	0.000	0.000	0.000	0.000
27	A	29	TYR	0	-0.023	-0.047	11.793	-2.127	-2.127	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.028	0.026	11.334	-1.899	-1.899	0.000	0.000	0.000	0.000
29	A	31	GLN	0	-0.051	-0.014	11.141	-0.345	-0.345	0.000	0.000	0.000	0.000
30	A	32	ALA	0	-0.035	-0.017	7.663	-2.688	-2.688	0.000	0.000	0.000	0.000
31	A	33	GLY	0	-0.003	-0.024	7.116	-5.090	-5.090	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.002	0.005	9.411	0.805	0.805	0.000	0.000	0.000	0.000
33	A	35	THR	0	-0.004	-0.002	11.928	1.213	1.213	0.000	0.000	0.000	0.000
34	A	36	ILE	0	-0.034	-0.018	15.121	0.396	0.396	0.000	0.000	0.000	0.000
35	A	37	VAL	0	0.062	0.026	17.751	0.783	0.783	0.000	0.000	0.000	0.000
36	A	38	PHE	0	-0.045	-0.009	20.951	-0.159	-0.159	0.000	0.000	0.000	0.000
37	A	39	ASN	0	0.051	0.014	23.739	-0.062	-0.062	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.824	-0.890	27.448	-10.295	-10.295	0.000	0.000	0.000	0.000
39	A	41	ILE	0	0.004	0.012	30.484	0.147	0.147	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.925	0.953	33.943	8.457	8.457	0.000	0.000	0.000	0.000
41	A	43	GLN	0	0.024	-0.011	32.891	-0.115	-0.115	0.000	0.000	0.000	0.000
42	A	44	GLU	-1	-0.857	-0.916	33.540	-8.533	-8.533	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.040	-0.022	31.619	-0.067	-0.067	0.000	0.000	0.000	0.000
44	A	46	VAL	0	0.033	0.029	28.493	-0.393	-0.393	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.840	-0.914	29.196	-9.588	-9.588	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.813	0.887	30.525	8.598	8.598	0.000	0.000	0.000	0.000
47	A	49	GLY	0	0.066	0.039	27.331	-0.192	-0.192	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.023	-0.015	24.975	-0.443	-0.443	0.000	0.000	0.000	0.000
49	A	51	ALA	0	-0.093	-0.038	26.391	-0.209	-0.209	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.073	0.039	26.244	-0.184	-0.184	0.000	0.000	0.000	0.000
51	A	53	TYR	0	-0.041	-0.052	20.152	-0.696	-0.696	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.950	0.976	22.286	10.667	10.667	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.988	-0.979	24.268	-11.287	-11.287	0.000	0.000	0.000	0.000
54	A	56	LEU	0	-0.055	-0.031	20.521	-0.149	-0.149	0.000	0.000	0.000	0.000
55	A	57	GLY	0	-0.017	-0.002	19.863	-0.820	-0.820	0.000	0.000	0.000	0.000
56	A	58	ILE	0	-0.043	-0.019	17.283	-0.708	-0.708	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.931	-0.971	19.050	-13.201	-13.201	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.037	-0.017	20.090	-0.385	-0.385	0.000	0.000	0.000	0.000
59	A	61	HIS	1	0.866	0.945	20.459	14.490	14.490	0.000	0.000	0.000	0.000
60	A	62	GLY	0	0.037	0.014	23.530	-0.286	-0.286	0.000	0.000	0.000	0.000
61	A	63	TYR	0	-0.033	-0.051	24.658	0.160	0.160	0.000	0.000	0.000	0.000
62	A	64	VAL	0	-0.040	-0.023	29.099	-0.043	-0.043	0.000	0.000	0.000	0.000
63	A	65	CYS	0	-0.018	-0.010	31.036	0.193	0.193	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.840	-0.897	32.084	-9.046	-9.046	0.000	0.000	0.000	0.000
65	A	67	VAL	0	0.008	-0.002	29.179	-0.119	-0.119	0.000	0.000	0.000	0.000
66	A	68	THR	0	-0.040	-0.039	31.969	-0.041	-0.041	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.878	-0.929	35.157	-8.321	-8.321	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.793	-0.896	34.085	-9.185	-9.185	0.000	0.000	0.000	0.000
69	A	71	ALA	0	-0.041	-0.013	34.431	-0.164	-0.164	0.000	0.000	0.000	0.000
70	A	72	GLY	0	0.068	0.025	34.846	-0.127	-0.127	0.000	0.000	0.000	0.000
71	A	73	ILE	0	0.004	-0.011	29.101	-0.315	-0.315	0.000	0.000	0.000	0.000
72	A	74	GLN	0	-0.026	-0.024	30.066	-0.368	-0.368	0.000	0.000	0.000	0.000
73	A	75	GLN	0	-0.056	-0.020	31.236	-0.153	-0.153	0.000	0.000	0.000	0.000
74	A	76	MET	0	0.003	0.005	26.489	-0.139	-0.139	0.000	0.000	0.000	0.000
75	A	77	VAL	0	-0.006	-0.007	25.343	-0.374	-0.374	0.000	0.000	0.000	0.000
76	A	78	SER	0	0.015	0.021	26.574	-0.242	-0.242	0.000	0.000	0.000	0.000
77	A	79	GLN	0	-0.053	-0.035	28.209	-0.044	-0.044	0.000	0.000	0.000	0.000
78	A	80	ILE	0	-0.023	-0.014	22.559	-0.286	-0.286	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.876	-0.914	23.817	-12.727	-12.727	0.000	0.000	0.000	0.000
80	A	82	ASP	-1	-0.939	-0.967	24.987	-10.592	-10.592	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.901	-0.917	25.841	-10.892	-10.892	0.000	0.000	0.000	0.000
82	A	84	VAL	0	-0.107	-0.052	19.451	-0.385	-0.385	0.000	0.000	0.000	0.000
83	A	85	GLY	0	0.007	0.007	20.354	-0.685	-0.685	0.000	0.000	0.000	0.000
84	A	86	ALA	0	-0.012	-0.017	20.545	0.020	0.020	0.000	0.000	0.000	0.000
85	A	87	ILE	0	0.011	-0.002	18.783	-0.873	-0.873	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.794	-0.865	14.320	-19.874	-19.874	0.000	0.000	0.000	0.000
87	A	89	ILE	0	-0.036	-0.028	12.097	-0.287	-0.287	0.000	0.000	0.000	0.000
88	A	90	LEU	0	0.006	0.022	16.725	0.489	0.489	0.000	0.000	0.000	0.000
89	A	91	VAL	0	-0.019	-0.012	17.718	-0.289	-0.289	0.000	0.000	0.000	0.000
90	A	92	ASN	0	-0.002	-0.013	20.510	0.672	0.672	0.000	0.000	0.000	0.000
91	A	93	ASN	0	-0.024	-0.047	22.972	-0.110	-0.110	0.000	0.000	0.000	0.000
92	A	94	ALA	0	-0.038	-0.002	24.892	0.329	0.329	0.000	0.000	0.000	0.000
93	A	95	GLY	0	0.026	0.009	28.370	-0.019	-0.019	0.000	0.000	0.000	0.000
94	A	96	ILE	0	-0.073	-0.038	31.254	0.109	0.109	0.000	0.000	0.000	0.000
95	A	97	ILE	0	-0.031	-0.017	32.369	0.070	0.070	0.000	0.000	0.000	0.000
96	A	98	ARG	1	0.827	0.901	36.095	7.716	7.716	0.000	0.000	0.000	0.000
97	A	99	ARG	1	0.926	0.953	35.579	8.546	8.546	0.000	0.000	0.000	0.000
98	A	100	THR	0	0.051	0.020	41.853	0.139	0.139	0.000	0.000	0.000	0.000
99	A	101	PRO	0	0.009	0.013	45.179	-0.140	-0.140	0.000	0.000	0.000	0.000
100	A	102	MET	0	-0.014	-0.008	46.209	-0.029	-0.029	0.000	0.000	0.000	0.000
101	A	103	LEU	0	-0.023	-0.013	47.750	0.029	0.029	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.902	-0.955	50.009	-6.223	-6.223	0.000	0.000	0.000	0.000
103	A	105	MET	0	-0.083	-0.026	41.749	-0.048	-0.048	0.000	0.000	0.000	0.000
104	A	106	ALA	0	0.076	0.052	47.957	0.070	0.070	0.000	0.000	0.000	0.000
105	A	107	ALA	0	0.008	-0.020	46.839	-0.164	-0.164	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.932	-0.963	46.237	-6.635	-6.635	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.775	-0.874	43.618	-7.301	-7.301	0.000	0.000	0.000	0.000
108	A	110	PHE	0	-0.030	-0.026	42.065	-0.235	-0.235	0.000	0.000	0.000	0.000
109	A	111	ARG	1	0.928	0.958	41.207	6.689	6.689	0.000	0.000	0.000	0.000
110	A	112	GLN	0	0.055	0.034	39.252	-0.201	-0.201	0.000	0.000	0.000	0.000
111	A	113	VAL	0	-0.005	-0.004	36.349	-0.206	-0.206	0.000	0.000	0.000	0.000
112	A	114	ILE	0	-0.031	-0.013	36.103	-0.249	-0.249	0.000	0.000	0.000	0.000
113	A	115	ASP	-1	-0.854	-0.922	36.017	-8.606	-8.606	0.000	0.000	0.000	0.000
114	A	116	ILE	0	0.013	0.002	33.048	-0.220	-0.220	0.000	0.000	0.000	0.000
115	A	117	ASP	-1	-0.804	-0.911	31.626	-10.097	-10.097	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.087	-0.037	31.285	-0.305	-0.305	0.000	0.000	0.000	0.000
117	A	119	ASN	0	-0.040	-0.038	32.218	-0.283	-0.283	0.000	0.000	0.000	0.000
118	A	120	ALA	0	0.050	0.030	31.616	-0.134	-0.134	0.000	0.000	0.000	0.000
119	A	121	PRO	0	-0.025	-0.007	27.599	-0.250	-0.250	0.000	0.000	0.000	0.000
120	A	122	PHE	0	-0.008	0.021	28.044	-0.354	-0.354	0.000	0.000	0.000	0.000
121	A	123	ILE	0	0.019	0.024	29.997	-0.178	-0.178	0.000	0.000	0.000	0.000
122	A	124	VAL	0	0.005	-0.009	25.499	-0.123	-0.123	0.000	0.000	0.000	0.000
123	A	125	SER	0	-0.030	-0.043	25.359	-0.536	-0.536	0.000	0.000	0.000	0.000
124	A	126	LYS	1	0.804	0.885	26.393	8.907	8.907	0.000	0.000	0.000	0.000
125	A	127	ALA	0	0.004	0.007	28.195	0.020	0.020	0.000	0.000	0.000	0.000
126	A	128	VAL	0	0.004	0.002	22.713	-0.104	-0.104	0.000	0.000	0.000	0.000
127	A	129	LEU	0	0.003	0.007	23.673	-0.402	-0.402	0.000	0.000	0.000	0.000
128	A	130	PRO	0	-0.027	-0.010	24.548	-0.276	-0.276	0.000	0.000	0.000	0.000
129	A	131	SER	0	0.007	-0.030	23.309	0.029	0.029	0.000	0.000	0.000	0.000
130	A	132	MET	0	-0.046	-0.010	18.959	-0.411	-0.411	0.000	0.000	0.000	0.000
131	A	133	ILE	0	-0.009	-0.004	20.195	-0.434	-0.434	0.000	0.000	0.000	0.000
132	A	134	ALA	0	-0.049	-0.018	22.059	-0.158	-0.158	0.000	0.000	0.000	0.000
133	A	135	LYS	1	0.777	0.881	16.050	17.803	17.803	0.000	0.000	0.000	0.000
134	A	136	GLY	0	-0.006	0.011	17.776	-0.776	-0.776	0.000	0.000	0.000	0.000
135	A	137	HIS	0	-0.103	-0.058	11.702	-1.166	-1.166	0.000	0.000	0.000	0.000
136	A	138	GLY	0	0.042	0.026	16.640	0.361	0.361	0.000	0.000	0.000	0.000
137	A	139	LYS	1	0.761	0.911	12.255	23.173	23.173	0.000	0.000	0.000	0.000
138	A	140	ILE	0	0.048	0.013	17.156	0.435	0.435	0.000	0.000	0.000	0.000
139	A	141	ILE	0	-0.001	0.005	15.426	0.169	0.169	0.000	0.000	0.000	0.000
140	A	142	ASN	0	0.034	-0.001	20.049	0.351	0.351	0.000	0.000	0.000	0.000
141	A	143	ILE	0	0.007	0.014	21.207	-0.174	-0.174	0.000	0.000	0.000	0.000
142	A	144	CYS	0	-0.003	0.009	24.625	0.737	0.737	0.000	0.000	0.000	0.000
143	A	145	SER	0	0.009	-0.010	27.074	0.012	0.012	0.000	0.000	0.000	0.000
144	A	146	MET	0	0.053	0.034	27.805	0.115	0.115	0.000	0.000	0.000	0.000
145	A	147	MET	0	-0.064	-0.028	30.858	0.171	0.171	0.000	0.000	0.000	0.000
146	A	148	SER	0	0.024	-0.010	29.570	0.102	0.102	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.848	-0.881	29.864	-10.566	-10.566	0.000	0.000	0.000	0.000
148	A	150	LEU	0	-0.027	-0.009	33.146	0.338	0.338	0.000	0.000	0.000	0.000
149	A	151	GLY	0	0.008	0.003	35.786	-0.066	-0.066	0.000	0.000	0.000	0.000
150	A	152	ARG	1	0.868	0.921	38.767	7.932	7.932	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.784	-0.883	40.631	-7.482	-7.482	0.000	0.000	0.000	0.000
152	A	154	THR	0	-0.101	-0.066	42.164	-0.208	-0.208	0.000	0.000	0.000	0.000
153	A	155	VAL	0	0.033	0.023	37.976	-0.044	-0.044	0.000	0.000	0.000	0.000
154	A	156	SER	0	0.042	0.014	39.093	-0.207	-0.207	0.000	0.000	0.000	0.000
155	A	157	ALA	0	0.051	0.026	40.011	-0.114	-0.114	0.000	0.000	0.000	0.000
156	A	158	TYR	0	0.031	0.013	31.065	-0.207	-0.207	0.000	0.000	0.000	0.000
157	A	159	ALA	0	-0.010	-0.006	35.034	-0.265	-0.265	0.000	0.000	0.000	0.000
158	A	160	ALA	0	-0.015	0.000	35.861	-0.165	-0.165	0.000	0.000	0.000	0.000
159	A	161	ALA	0	0.035	0.024	34.289	-0.126	-0.126	0.000	0.000	0.000	0.000
160	A	162	LYS	1	0.892	0.953	28.578	10.541	10.541	0.000	0.000	0.000	0.000
161	A	163	GLY	0	0.013	0.024	31.064	-0.373	-0.373	0.000	0.000	0.000	0.000
162	A	164	GLY	0	-0.002	0.000	32.736	-0.131	-0.131	0.000	0.000	0.000	0.000
163	A	165	LEU	0	0.007	0.011	27.241	-0.171	-0.171	0.000	0.000	0.000	0.000
164	A	166	LYS	1	0.872	0.929	27.939	9.942	9.942	0.000	0.000	0.000	0.000
165	A	167	MET	0	-0.037	-0.018	28.740	-0.287	-0.287	0.000	0.000	0.000	0.000
166	A	168	LEU	0	0.027	0.017	28.612	-0.056	-0.056	0.000	0.000	0.000	0.000
167	A	169	THR	0	-0.018	-0.018	23.799	-0.326	-0.326	0.000	0.000	0.000	0.000
168	A	170	LYS	1	0.928	0.963	25.852	10.832	10.832	0.000	0.000	0.000	0.000
169	A	171	ASN	0	-0.038	0.009	27.665	0.139	0.139	0.000	0.000	0.000	0.000
170	A	172	ILE	0	0.063	0.018	24.467	0.003	0.003	0.000	0.000	0.000	0.000
171	A	173	ALA	0	-0.019	-0.005	23.503	-0.184	-0.184	0.000	0.000	0.000	0.000
172	A	174	SER	0	-0.085	-0.059	24.458	-0.127	-0.127	0.000	0.000	0.000	0.000
173	A	175	GLU	-1	-0.972	-0.980	27.212	-9.959	-9.959	0.000	0.000	0.000	0.000
174	A	176	PHE	0	0.034	0.006	24.439	0.087	0.087	0.000	0.000	0.000	0.000
175	A	177	GLY	0	-0.002	0.011	21.716	-0.498	-0.498	0.000	0.000	0.000	0.000
176	A	178	GLU	-1	-0.994	-1.002	21.010	-11.712	-11.712	0.000	0.000	0.000	0.000
177	A	179	ALA	0	-0.034	-0.013	22.035	-0.173	-0.173	0.000	0.000	0.000	0.000
178	A	180	ASN	0	-0.054	-0.033	14.434	-0.695	-0.695	0.000	0.000	0.000	0.000
179	A	181	ILE	0	0.049	0.035	17.719	-0.819	-0.819	0.000	0.000	0.000	0.000
180	A	182	GLN	0	0.038	0.029	14.774	-0.857	-0.857	0.000	0.000	0.000	0.000
181	A	183	CYS	0	-0.065	-0.011	18.606	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	184	ASN	0	0.007	-0.034	17.928	0.789	0.789	0.000	0.000	0.000	0.000
183	A	185	GLY	0	0.041	0.014	21.127	0.184	0.184	0.000	0.000	0.000	0.000
184	A	186	ILE	0	0.008	0.010	17.817	-0.642	-0.642	0.000	0.000	0.000	0.000
185	A	187	GLY	0	0.013	-0.001	21.751	0.639	0.639	0.000	0.000	0.000	0.000
186	A	188	PRO	0	-0.019	-0.008	23.725	-0.088	-0.088	0.000	0.000	0.000	0.000
187	A	189	GLY	0	0.029	0.018	25.254	0.519	0.519	0.000	0.000	0.000	0.000
188	A	190	TYR	0	-0.039	-0.026	27.810	0.105	0.105	0.000	0.000	0.000	0.000
189	A	191	ILE	0	0.000	0.011	24.278	-0.063	-0.063	0.000	0.000	0.000	0.000
190	A	192	ALA	0	-0.039	-0.015	27.609	0.454	0.454	0.000	0.000	0.000	0.000
191	A	193	THR	0	0.022	0.008	27.990	-0.235	-0.235	0.000	0.000	0.000	0.000
192	A	194	PRO	0	0.057	0.012	29.788	0.310	0.310	0.000	0.000	0.000	0.000
193	A	195	GLN	0	0.036	0.012	32.026	0.131	0.131	0.000	0.000	0.000	0.000
194	A	196	THR	0	-0.011	-0.004	32.503	0.206	0.206	0.000	0.000	0.000	0.000
195	A	197	ALA	0	0.021	0.021	34.860	0.036	0.036	0.000	0.000	0.000	0.000
196	A	198	PRO	0	0.021	-0.006	35.979	0.101	0.101	0.000	0.000	0.000	0.000
197	A	199	LEU	0	-0.056	-0.024	36.562	0.213	0.213	0.000	0.000	0.000	0.000
198	A	200	ARG	1	0.906	0.963	32.556	9.676	9.676	0.000	0.000	0.000	0.000
199	A	201	GLU	-1	-0.772	-0.850	37.501	-7.847	-7.847	0.000	0.000	0.000	0.000
200	A	202	ARG	1	0.804	0.867	40.514	7.390	7.390	0.000	0.000	0.000	0.000
201	A	203	GLN	0	-0.016	-0.020	40.146	0.046	0.046	0.000	0.000	0.000	0.000
202	A	204	ALA	0	-0.033	-0.002	39.234	-0.230	-0.230	0.000	0.000	0.000	0.000
203	A	205	ASP	-1	-0.803	-0.915	36.269	-8.663	-8.663	0.000	0.000	0.000	0.000
204	A	206	GLY	0	0.030	0.028	36.795	0.228	0.228	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.008	0.008	35.932	0.225	0.225	0.000	0.000	0.000	0.000
206	A	208	ARG	1	0.804	0.883	38.044	8.079	8.079	0.000	0.000	0.000	0.000
207	A	209	HIS	0	0.004	0.026	39.935	0.240	0.240	0.000	0.000	0.000	0.000
208	A	210	PRO	0	0.010	-0.007	40.851	-0.146	-0.146	0.000	0.000	0.000	0.000
209	A	211	PHE	0	-0.014	0.005	35.424	-0.029	-0.029	0.000	0.000	0.000	0.000
210	A	212	ASP	-1	-0.772	-0.902	35.135	-9.285	-9.285	0.000	0.000	0.000	0.000
211	A	213	GLN	0	-0.017	-0.004	36.431	-0.025	-0.025	0.000	0.000	0.000	0.000
212	A	214	PHE	0	0.021	0.013	37.870	-0.053	-0.053	0.000	0.000	0.000	0.000
213	A	215	ILE	0	-0.013	-0.008	32.172	-0.132	-0.132	0.000	0.000	0.000	0.000
214	A	216	ILE	0	-0.022	0.006	33.318	-0.212	-0.212	0.000	0.000	0.000	0.000
215	A	217	ALA	0	-0.012	0.003	34.625	-0.090	-0.090	0.000	0.000	0.000	0.000
216	A	218	LYS	1	0.939	0.962	34.451	8.985	8.985	0.000	0.000	0.000	0.000
217	A	219	THR	0	-0.011	-0.013	29.061	-0.275	-0.275	0.000	0.000	0.000	0.000
218	A	220	PRO	0	-0.022	0.006	29.084	0.067	0.067	0.000	0.000	0.000	0.000
219	A	221	ALA	0	-0.021	-0.009	26.362	0.019	0.019	0.000	0.000	0.000	0.000
220	A	222	ALA	0	-0.031	-0.017	28.235	-0.097	-0.097	0.000	0.000	0.000	0.000
221	A	223	ARG	1	0.760	0.847	22.272	13.448	13.448	0.000	0.000	0.000	0.000
222	A	224	TRP	0	-0.014	-0.030	29.150	-0.041	-0.041	0.000	0.000	0.000	0.000
223	A	225	GLY	0	0.028	0.027	24.996	-0.331	-0.331	0.000	0.000	0.000	0.000
224	A	226	THR	0	-0.020	-0.044	22.187	0.314	0.314	0.000	0.000	0.000	0.000
225	A	227	THR	0	0.042	-0.007	21.303	-0.079	-0.079	0.000	0.000	0.000	0.000
226	A	228	GLU	-1	-0.880	-0.927	15.759	-19.816	-19.816	0.000	0.000	0.000	0.000
227	A	229	ASP	-1	-0.795	-0.848	17.258	-15.299	-15.299	0.000	0.000	0.000	0.000
228	A	230	LEU	0	-0.010	-0.011	18.238	-0.348	-0.348	0.000	0.000	0.000	0.000
229	A	231	ALA	0	0.043	0.039	14.778	-0.651	-0.651	0.000	0.000	0.000	0.000
230	A	232	GLY	0	0.030	0.019	12.100	-1.349	-1.349	0.000	0.000	0.000	0.000
231	A	233	PRO	0	-0.020	-0.025	12.438	-1.537	-1.537	0.000	0.000	0.000	0.000
232	A	234	ALA	0	0.048	0.019	14.783	-0.239	-0.239	0.000	0.000	0.000	0.000
233	A	235	VAL	0	0.025	0.029	8.770	-0.168	-0.168	0.000	0.000	0.000	0.000
234	A	236	PHE	0	-0.028	-0.016	10.140	-1.599	-1.599	0.000	0.000	0.000	0.000
235	A	237	LEU	0	-0.019	-0.007	11.177	-0.832	-0.832	0.000	0.000	0.000	0.000
236	A	238	ALA	0	0.050	0.036	11.912	0.772	0.772	0.000	0.000	0.000	0.000
237	A	239	SER	0	-0.050	-0.022	7.181	-1.823	-1.823	0.000	0.000	0.000	0.000
238	A	240	ASP	-1	-0.757	-0.878	6.607	-29.326	-29.326	0.000	0.000	0.000	0.000
239	A	241	ALA	0	-0.076	-0.041	6.814	2.093	2.093	0.000	0.000	0.000	0.000
240	A	242	SER	0	-0.022	-0.013	8.493	2.707	2.707	0.000	0.000	0.000	0.000
241	A	243	ASN	0	0.010	-0.019	10.230	2.058	2.058	0.000	0.000	0.000	0.000
242	A	244	PHE	0	-0.034	-0.008	12.969	1.291	1.291	0.000	0.000	0.000	0.000
243	A	245	VAL	0	-0.052	-0.013	14.775	0.913	0.913	0.000	0.000	0.000	0.000
244	A	246	ASN	0	0.057	0.016	17.307	-0.213	-0.213	0.000	0.000	0.000	0.000
245	A	247	GLY	0	0.024	0.028	20.560	0.493	0.493	0.000	0.000	0.000	0.000
246	A	248	HIS	0	-0.041	-0.016	19.767	0.934	0.934	0.000	0.000	0.000	0.000
247	A	249	ILE	0	-0.018	-0.010	22.373	-0.169	-0.169	0.000	0.000	0.000	0.000
248	A	250	LEU	0	-0.019	0.001	16.485	0.149	0.149	0.000	0.000	0.000	0.000
249	A	251	TYR	0	-0.039	-0.056	20.920	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	252	VAL	0	-0.024	-0.012	19.550	-0.475	-0.475	0.000	0.000	0.000	0.000
251	A	253	ASP	-1	-0.791	-0.913	22.437	-11.695	-11.695	0.000	0.000	0.000	0.000
252	A	254	GLY	0	0.024	0.011	24.597	0.419	0.419	0.000	0.000	0.000	0.000
253	A	255	GLY	0	0.020	-0.007	26.062	0.278	0.278	0.000	0.000	0.000	0.000
254	A	256	ILE	0	-0.030	-0.015	27.880	0.407	0.407	0.000	0.000	0.000	0.000
255	A	257	LEU	0	-0.024	-0.027	27.812	0.392	0.392	0.000	0.000	0.000	0.000
256	A	258	ALA	0	-0.048	-0.007	28.672	0.115	0.115	0.000	0.000	0.000	0.000
257	A	259	TYR	0	-0.058	-0.025	30.798	0.246	0.246	0.000	0.000	0.000	0.000
258	A	260	ILE	0	-0.002	0.003	33.733	0.059	0.059	0.000	0.000	0.000	0.000
259	A	261	GLY	0	-0.013	-0.007	36.781	0.146	0.146	0.000	0.000	0.000	0.000
260	A	262	LYS	1	0.883	0.941	37.311	8.539	8.539	0.000	0.000	0.000	0.000
261	A	263	GLN	0	-0.032	-0.006	39.027	0.024	0.024	0.000	0.000	0.000	0.000
262	A	264	PRO	-1	-0.929	-0.961	42.678	-7.147	-7.147	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASN)