FMO DATABASE

FMODB ID: N86NQ

Calculation Name: 4LU0-C-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4LU0

Chain ID: C

ChEMBL ID:

UniProt ID: Q9ZFK4

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	250
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3399601.357349
FMO2-HF: Nuclear repulsion	3300744.403938
FMO2-HF: Total energy	-98856.953411
FMO2-MP2: Total energy	-99143.543615

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:8:ALA)

Summations of interaction energy for fragment #1(A:8:ALA)

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.
-153.639	-149.907	12.227	-9.229	-6.731	-0.114

Interaction energy analysis for fragmet #1(A:8:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.754 / q_NPA : 0.869

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	10	LYS	1	0.914	0.976	3.850	46.919	48.331	-0.008	-0.640	-0.764	-0.001
190	A	197	GLU	-1	-0.854	-0.923	1.752	-127.687	-125.367	12.235	-8.589	-5.967	-0.113
4	A	11	ILE	0	-0.027	-0.010	5.843	3.021	3.021	0.000	0.000	0.000	0.000
5	A	12	VAL	0	0.009	0.016	8.805	0.429	0.429	0.000	0.000	0.000	0.000
6	A	13	ARG	1	0.890	0.928	10.564	22.909	22.909	0.000	0.000	0.000	0.000
7	A	14	VAL	0	0.031	0.017	14.891	0.218	0.218	0.000	0.000	0.000	0.000
8	A	15	GLY	0	0.035	0.015	18.682	-0.143	-0.143	0.000	0.000	0.000	0.000
9	A	16	ASP	-1	-0.896	-0.943	20.704	-12.298	-12.298	0.000	0.000	0.000	0.000
10	A	17	ILE	0	-0.003	0.008	17.734	-0.178	-0.178	0.000	0.000	0.000	0.000
11	A	18	GLN	0	-0.006	-0.002	13.179	-1.549	-1.549	0.000	0.000	0.000	0.000
12	A	19	ILE	0	0.061	0.027	13.419	0.463	0.463	0.000	0.000	0.000	0.000
13	A	20	GLY	0	0.064	0.011	10.150	-1.774	-1.774	0.000	0.000	0.000	0.000
14	A	21	ASN	0	-0.022	-0.033	8.702	4.792	4.792	0.000	0.000	0.000	0.000
15	A	22	ASP	-1	-0.858	-0.933	7.600	-34.470	-34.470	0.000	0.000	0.000	0.000
16	A	23	LEU	0	-0.065	-0.023	10.315	1.345	1.345	0.000	0.000	0.000	0.000
17	A	24	PRO	0	-0.016	-0.013	13.602	0.274	0.274	0.000	0.000	0.000	0.000
18	A	25	PHE	0	-0.060	-0.034	17.164	-0.088	-0.088	0.000	0.000	0.000	0.000
19	A	26	VAL	0	0.016	0.005	16.709	0.836	0.836	0.000	0.000	0.000	0.000
20	A	27	LEU	0	-0.037	-0.017	19.416	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	28	PHE	0	0.026	0.003	18.238	0.282	0.282	0.000	0.000	0.000	0.000
22	A	29	GLY	0	0.023	0.007	23.761	0.139	0.139	0.000	0.000	0.000	0.000
23	A	30	GLY	0	0.077	0.041	27.395	0.140	0.140	0.000	0.000	0.000	0.000
24	A	31	MET	0	-0.008	0.017	30.956	0.193	0.193	0.000	0.000	0.000	0.000
25	A	32	ASN	0	0.009	0.014	31.947	-0.399	-0.399	0.000	0.000	0.000	0.000
26	A	33	VAL	0	-0.005	0.007	32.792	-0.258	-0.258	0.000	0.000	0.000	0.000
27	A	34	LEU	0	0.045	0.017	34.287	0.119	0.119	0.000	0.000	0.000	0.000
28	A	35	GLU	-1	-0.885	-0.933	36.922	-7.869	-7.869	0.000	0.000	0.000	0.000
29	A	36	SER	0	0.007	-0.007	40.217	0.233	0.233	0.000	0.000	0.000	0.000
30	A	37	ARG	1	0.891	0.929	39.705	7.129	7.129	0.000	0.000	0.000	0.000
31	A	38	ASP	-1	-0.805	-0.880	39.810	-7.363	-7.363	0.000	0.000	0.000	0.000
32	A	39	LEU	0	-0.011	-0.005	39.353	-0.104	-0.104	0.000	0.000	0.000	0.000
33	A	40	ALA	0	0.004	-0.004	35.848	-0.186	-0.186	0.000	0.000	0.000	0.000
34	A	41	MET	0	0.017	0.018	35.907	-0.341	-0.341	0.000	0.000	0.000	0.000
35	A	42	GLN	0	0.009	0.010	37.093	-0.097	-0.097	0.000	0.000	0.000	0.000
36	A	43	VAL	0	-0.048	-0.035	33.544	-0.115	-0.115	0.000	0.000	0.000	0.000
37	A	44	CYS	0	-0.056	-0.011	32.166	-0.348	-0.348	0.000	0.000	0.000	0.000
38	A	45	GLU	-1	-0.888	-0.938	33.003	-8.273	-8.273	0.000	0.000	0.000	0.000
39	A	46	GLU	-1	-0.854	-0.918	34.822	-8.898	-8.898	0.000	0.000	0.000	0.000
40	A	47	TYR	0	-0.011	-0.015	28.783	-0.308	-0.308	0.000	0.000	0.000	0.000
41	A	48	VAL	0	0.007	0.037	30.130	-0.329	-0.329	0.000	0.000	0.000	0.000
42	A	49	ARG	1	0.798	0.882	30.897	8.598	8.598	0.000	0.000	0.000	0.000
43	A	50	VAL	0	-0.042	-0.018	30.017	-0.092	-0.092	0.000	0.000	0.000	0.000
44	A	51	THR	0	-0.061	-0.064	26.202	-0.232	-0.232	0.000	0.000	0.000	0.000
45	A	52	GLU	-1	-0.901	-0.932	26.878	-11.239	-11.239	0.000	0.000	0.000	0.000
46	A	53	LYS	1	0.842	0.924	28.486	9.070	9.070	0.000	0.000	0.000	0.000
47	A	54	LEU	0	-0.064	-0.038	27.033	0.035	0.035	0.000	0.000	0.000	0.000
48	A	55	GLY	0	0.049	0.035	24.741	-0.428	-0.428	0.000	0.000	0.000	0.000
49	A	56	ILE	0	-0.100	-0.044	22.516	-0.664	-0.664	0.000	0.000	0.000	0.000
50	A	57	PRO	0	-0.002	-0.003	18.696	0.431	0.431	0.000	0.000	0.000	0.000
51	A	58	TYR	0	0.013	-0.014	21.715	-0.164	-0.164	0.000	0.000	0.000	0.000
52	A	59	VAL	0	-0.018	-0.008	21.300	-0.088	-0.088	0.000	0.000	0.000	0.000
53	A	60	PHE	0	0.039	0.023	24.498	0.077	0.077	0.000	0.000	0.000	0.000
54	A	61	LYS	1	0.804	0.901	26.387	10.707	10.707	0.000	0.000	0.000	0.000
55	A	62	ALA	0	-0.014	-0.013	28.291	0.397	0.397	0.000	0.000	0.000	0.000
56	A	63	SER	0	0.003	-0.018	30.200	-0.158	-0.158	0.000	0.000	0.000	0.000
57	A	64	PHE	0	0.057	0.023	30.641	0.378	0.378	0.000	0.000	0.000	0.000
58	A	65	ASP	-1	-0.780	-0.873	34.047	-8.209	-8.209	0.000	0.000	0.000	0.000
59	A	66	LYS	1	0.813	0.920	31.351	9.623	9.623	0.000	0.000	0.000	0.000
60	A	67	ALA	0	0.055	0.030	34.603	0.247	0.247	0.000	0.000	0.000	0.000
61	A	68	ASN	0	-0.019	-0.004	31.413	0.340	0.340	0.000	0.000	0.000	0.000
62	A	69	ARG	1	0.904	0.962	35.842	8.156	8.156	0.000	0.000	0.000	0.000
63	A	70	SER	0	-0.007	-0.011	39.048	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	71	SER	0	-0.016	-0.014	41.056	0.189	0.189	0.000	0.000	0.000	0.000
65	A	72	ILE	0	0.060	0.023	43.600	-0.131	-0.131	0.000	0.000	0.000	0.000
66	A	73	HIS	0	-0.004	0.007	45.738	0.011	0.011	0.000	0.000	0.000	0.000
67	A	74	SER	0	-0.015	-0.005	43.888	0.022	0.022	0.000	0.000	0.000	0.000
68	A	75	PHE	0	0.015	0.011	40.426	-0.083	-0.083	0.000	0.000	0.000	0.000
69	A	76	ARG	1	0.820	0.874	38.812	8.035	8.035	0.000	0.000	0.000	0.000
70	A	77	GLY	0	0.035	0.016	38.125	-0.293	-0.293	0.000	0.000	0.000	0.000
71	A	78	PRO	0	-0.048	-0.003	37.567	0.185	0.185	0.000	0.000	0.000	0.000
72	A	79	GLY	0	0.028	0.021	38.262	0.173	0.173	0.000	0.000	0.000	0.000
73	A	80	LEU	0	-0.008	-0.012	33.457	-0.134	-0.134	0.000	0.000	0.000	0.000
74	A	81	GLU	-1	-0.864	-0.946	36.493	-8.305	-8.305	0.000	0.000	0.000	0.000
75	A	82	GLU	-1	-0.893	-0.939	38.779	-7.477	-7.477	0.000	0.000	0.000	0.000
76	A	83	GLY	0	0.011	-0.008	36.115	-0.045	-0.045	0.000	0.000	0.000	0.000
77	A	84	MET	0	-0.019	-0.003	31.391	-0.269	-0.269	0.000	0.000	0.000	0.000
78	A	85	LYS	1	0.889	0.947	34.930	7.361	7.361	0.000	0.000	0.000	0.000
79	A	86	ILE	0	0.020	0.012	36.179	-0.023	-0.023	0.000	0.000	0.000	0.000
80	A	87	PHE	0	-0.001	-0.008	30.279	-0.099	-0.099	0.000	0.000	0.000	0.000
81	A	88	GLU	-1	-0.861	-0.929	32.520	-9.637	-9.637	0.000	0.000	0.000	0.000
82	A	89	GLU	-1	-0.959	-0.979	34.245	-7.829	-7.829	0.000	0.000	0.000	0.000
83	A	90	ILE	0	0.017	0.004	31.469	0.048	0.048	0.000	0.000	0.000	0.000
84	A	91	LYS	1	0.827	0.928	26.368	11.234	11.234	0.000	0.000	0.000	0.000
85	A	92	LYS	1	0.933	0.961	31.351	7.907	7.907	0.000	0.000	0.000	0.000
86	A	93	THR	0	-0.086	-0.056	34.111	0.083	0.083	0.000	0.000	0.000	0.000
87	A	94	PHE	0	0.022	-0.014	31.843	0.082	0.082	0.000	0.000	0.000	0.000
88	A	95	LYS	1	0.863	0.962	25.660	11.142	11.142	0.000	0.000	0.000	0.000
89	A	96	VAL	0	-0.012	0.002	26.368	-0.371	-0.371	0.000	0.000	0.000	0.000
90	A	97	PRO	0	0.006	-0.001	22.557	0.183	0.183	0.000	0.000	0.000	0.000
91	A	98	VAL	0	0.000	0.002	25.323	0.143	0.143	0.000	0.000	0.000	0.000
92	A	99	ILE	0	-0.040	-0.019	21.923	-0.412	-0.412	0.000	0.000	0.000	0.000
93	A	100	THR	0	0.032	0.002	25.586	0.564	0.564	0.000	0.000	0.000	0.000
94	A	101	ASP	-1	-0.898	-0.939	26.067	-11.197	-11.197	0.000	0.000	0.000	0.000
95	A	102	VAL	0	0.038	0.013	26.429	0.391	0.391	0.000	0.000	0.000	0.000
96	A	103	HIS	0	-0.045	-0.036	28.154	-0.446	-0.446	0.000	0.000	0.000	0.000
97	A	104	GLU	-1	-0.888	-0.942	30.787	-9.273	-9.273	0.000	0.000	0.000	0.000
98	A	105	PRO	0	0.002	-0.012	29.279	-0.154	-0.154	0.000	0.000	0.000	0.000
99	A	106	PHE	0	-0.013	-0.015	30.169	-0.163	-0.163	0.000	0.000	0.000	0.000
100	A	107	GLN	0	0.040	0.012	31.358	-0.142	-0.142	0.000	0.000	0.000	0.000
101	A	108	ALA	0	0.015	0.007	26.395	-0.097	-0.097	0.000	0.000	0.000	0.000
102	A	109	GLN	0	0.055	0.021	27.136	-0.459	-0.459	0.000	0.000	0.000	0.000
103	A	110	PRO	0	0.002	0.004	28.961	-0.070	-0.070	0.000	0.000	0.000	0.000
104	A	111	VAL	0	-0.005	-0.009	27.617	0.069	0.069	0.000	0.000	0.000	0.000
105	A	112	ALA	0	0.011	-0.001	24.956	-0.110	-0.110	0.000	0.000	0.000	0.000
106	A	113	GLU	-1	-0.979	-0.971	26.468	-10.375	-10.375	0.000	0.000	0.000	0.000
107	A	114	VAL	0	-0.027	0.002	29.121	0.073	0.073	0.000	0.000	0.000	0.000
108	A	115	CYS	0	-0.072	-0.040	26.246	-0.047	-0.047	0.000	0.000	0.000	0.000
109	A	116	ASP	-1	-0.826	-0.923	22.215	-12.631	-12.631	0.000	0.000	0.000	0.000
110	A	117	ILE	0	-0.035	-0.024	19.222	-0.828	-0.828	0.000	0.000	0.000	0.000
111	A	118	ILE	0	0.024	0.020	21.506	0.712	0.712	0.000	0.000	0.000	0.000
112	A	119	GLN	0	-0.035	-0.023	21.617	-0.412	-0.412	0.000	0.000	0.000	0.000
113	A	120	LEU	0	0.041	0.023	20.998	0.629	0.629	0.000	0.000	0.000	0.000
114	A	121	PRO	0	0.004	-0.003	23.585	-0.245	-0.245	0.000	0.000	0.000	0.000
115	A	122	ALA	0	0.055	0.021	24.574	0.011	0.011	0.000	0.000	0.000	0.000
116	A	123	PHE	0	-0.059	-0.030	25.645	-0.191	-0.191	0.000	0.000	0.000	0.000
117	A	124	LEU	0	-0.009	0.004	27.613	0.170	0.170	0.000	0.000	0.000	0.000
118	A	125	SER	0	-0.009	-0.004	22.065	-0.228	-0.228	0.000	0.000	0.000	0.000
119	A	126	ARG	1	0.885	0.924	20.829	13.721	13.721	0.000	0.000	0.000	0.000
120	A	127	GLN	0	-0.018	0.001	24.933	-0.183	-0.183	0.000	0.000	0.000	0.000
121	A	128	THR	0	0.066	0.010	24.946	-0.421	-0.421	0.000	0.000	0.000	0.000
122	A	129	ASP	-1	-0.862	-0.919	25.685	-10.743	-10.743	0.000	0.000	0.000	0.000
123	A	130	LEU	0	-0.046	-0.019	26.061	-0.122	-0.122	0.000	0.000	0.000	0.000
124	A	131	VAL	0	0.040	0.017	20.672	-0.221	-0.221	0.000	0.000	0.000	0.000
125	A	132	VAL	0	0.009	0.000	22.344	-0.403	-0.403	0.000	0.000	0.000	0.000
126	A	133	ALA	0	-0.054	-0.022	24.046	-0.067	-0.067	0.000	0.000	0.000	0.000
127	A	134	MET	0	-0.010	-0.009	22.126	-0.173	-0.173	0.000	0.000	0.000	0.000
128	A	135	ALA	0	-0.003	0.014	19.788	-0.210	-0.210	0.000	0.000	0.000	0.000
129	A	136	ARG	1	0.943	0.961	20.856	11.349	11.349	0.000	0.000	0.000	0.000
130	A	137	THR	0	-0.031	-0.018	22.798	0.081	0.081	0.000	0.000	0.000	0.000
131	A	138	ASN	0	-0.040	0.001	19.562	-0.432	-0.432	0.000	0.000	0.000	0.000
132	A	139	ALA	0	0.056	0.043	19.756	-0.390	-0.390	0.000	0.000	0.000	0.000
133	A	140	VAL	0	-0.038	-0.019	15.739	-0.799	-0.799	0.000	0.000	0.000	0.000
134	A	141	ILE	0	0.011	0.004	16.954	0.885	0.885	0.000	0.000	0.000	0.000
135	A	142	ASN	0	-0.028	-0.091	17.011	-0.222	-0.222	0.000	0.000	0.000	0.000
136	A	143	ILE	0	0.028	-0.001	15.748	1.126	1.126	0.000	0.000	0.000	0.000
137	A	144	LYS	1	0.721	0.826	19.008	13.574	13.574	0.000	0.000	0.000	0.000
138	A	145	LYS	1	0.897	0.946	18.854	15.345	15.345	0.000	0.000	0.000	0.000
139	A	146	ALA	0	-0.028	-0.013	21.262	0.637	0.637	0.000	0.000	0.000	0.000
140	A	147	GLN	0	0.057	0.027	24.125	-0.736	-0.736	0.000	0.000	0.000	0.000
141	A	148	PHE	0	0.019	0.006	26.302	0.255	0.255	0.000	0.000	0.000	0.000
142	A	149	LEU	0	-0.028	0.000	21.301	0.035	0.035	0.000	0.000	0.000	0.000
143	A	150	ALA	0	0.044	0.024	20.800	-0.103	-0.103	0.000	0.000	0.000	0.000
144	A	151	PRO	0	0.045	0.015	16.782	-0.282	-0.282	0.000	0.000	0.000	0.000
145	A	152	GLN	0	0.069	0.024	15.235	-0.636	-0.636	0.000	0.000	0.000	0.000
146	A	153	GLU	-1	-0.863	-0.920	15.843	-16.306	-16.306	0.000	0.000	0.000	0.000
147	A	154	MET	0	0.008	0.008	15.129	0.705	0.705	0.000	0.000	0.000	0.000
148	A	155	LYS	1	0.924	0.984	10.140	27.180	27.180	0.000	0.000	0.000	0.000
149	A	156	HIS	0	0.001	0.010	14.190	-0.599	-0.599	0.000	0.000	0.000	0.000
150	A	157	ILE	0	-0.045	-0.017	17.269	0.622	0.622	0.000	0.000	0.000	0.000
151	A	158	LEU	0	0.025	0.012	10.898	0.227	0.227	0.000	0.000	0.000	0.000
152	A	159	THR	0	-0.005	-0.016	14.562	-0.368	-0.368	0.000	0.000	0.000	0.000
153	A	160	LYS	1	0.918	0.962	15.429	14.396	14.396	0.000	0.000	0.000	0.000
154	A	161	CYS	0	-0.064	-0.022	15.654	0.945	0.945	0.000	0.000	0.000	0.000
155	A	162	GLU	-1	-0.810	-0.882	10.258	-27.939	-27.939	0.000	0.000	0.000	0.000
156	A	163	GLU	-1	-0.974	-0.987	14.657	-15.417	-15.417	0.000	0.000	0.000	0.000
157	A	164	ALA	0	-0.072	-0.033	17.814	0.882	0.882	0.000	0.000	0.000	0.000
158	A	165	GLY	0	-0.022	-0.006	17.486	0.680	0.680	0.000	0.000	0.000	0.000
159	A	166	ASN	0	-0.049	-0.033	16.103	-0.732	-0.732	0.000	0.000	0.000	0.000
160	A	167	ASP	-1	-0.865	-0.933	10.464	-24.289	-24.289	0.000	0.000	0.000	0.000
161	A	168	ARG	1	0.847	0.917	11.256	15.166	15.166	0.000	0.000	0.000	0.000
162	A	169	LEU	0	-0.033	-0.007	12.167	1.600	1.600	0.000	0.000	0.000	0.000
163	A	170	ILE	0	0.013	-0.010	12.343	-1.665	-1.665	0.000	0.000	0.000	0.000
164	A	171	LEU	0	-0.004	0.011	12.564	1.342	1.342	0.000	0.000	0.000	0.000
165	A	172	CYS	-1	-0.761	-0.752	15.902	-16.012	-16.012	0.000	0.000	0.000	0.000
166	A	173	GLU	-1	-0.804	-0.903	18.944	-15.020	-15.020	0.000	0.000	0.000	0.000
167	A	174	ARG	1	0.894	0.933	20.353	12.439	12.439	0.000	0.000	0.000	0.000
168	A	175	GLY	0	0.015	0.022	23.596	0.613	0.613	0.000	0.000	0.000	0.000
169	A	176	SER	0	-0.068	-0.045	23.946	-0.372	-0.372	0.000	0.000	0.000	0.000
170	A	177	SER	0	-0.013	-0.027	26.386	0.372	0.372	0.000	0.000	0.000	0.000
171	A	178	PHE	0	-0.039	-0.012	29.963	-0.110	-0.110	0.000	0.000	0.000	0.000
172	A	179	GLY	0	0.026	0.016	31.880	0.322	0.322	0.000	0.000	0.000	0.000
173	A	180	TYR	0	-0.017	-0.025	34.586	-0.181	-0.181	0.000	0.000	0.000	0.000
174	A	181	ASN	0	-0.050	-0.034	36.561	-0.023	-0.023	0.000	0.000	0.000	0.000
175	A	182	ASN	0	0.048	0.036	34.349	-0.055	-0.055	0.000	0.000	0.000	0.000
176	A	183	LEU	0	0.009	0.014	28.459	-0.191	-0.191	0.000	0.000	0.000	0.000
177	A	184	VAL	0	-0.007	0.012	26.678	0.171	0.171	0.000	0.000	0.000	0.000
178	A	185	VAL	0	0.015	-0.007	22.464	-0.304	-0.304	0.000	0.000	0.000	0.000
179	A	186	ASP	-1	-0.851	-0.926	20.571	-15.190	-15.190	0.000	0.000	0.000	0.000
180	A	187	MET	0	-0.010	-0.002	19.998	-0.783	-0.783	0.000	0.000	0.000	0.000
181	A	188	LEU	0	0.022	0.006	17.370	-1.092	-1.092	0.000	0.000	0.000	0.000
182	A	189	GLY	0	0.019	-0.005	15.957	-1.369	-1.369	0.000	0.000	0.000	0.000
183	A	190	PHE	0	0.025	0.006	15.247	-0.974	-0.974	0.000	0.000	0.000	0.000
184	A	191	GLY	0	0.013	0.013	12.162	-1.905	-1.905	0.000	0.000	0.000	0.000
185	A	192	ILE	0	-0.013	-0.014	11.000	-2.454	-2.454	0.000	0.000	0.000	0.000
186	A	193	MET	0	-0.043	-0.017	11.619	-1.189	-1.189	0.000	0.000	0.000	0.000
187	A	194	LYS	1	0.881	0.937	8.992	26.514	26.514	0.000	0.000	0.000	0.000
188	A	195	GLN	0	-0.030	-0.011	6.746	-4.244	-4.244	0.000	0.000	0.000	0.000
189	A	196	PHE	0	-0.078	-0.027	6.332	-4.420	-4.420	0.000	0.000	0.000	0.000
191	A	198	TYR	0	-0.040	-0.057	6.253	4.178	4.178	0.000	0.000	0.000	0.000
192	A	199	PRO	0	-0.010	-0.001	8.843	-0.276	-0.276	0.000	0.000	0.000	0.000
193	A	200	VAL	0	-0.002	0.001	11.492	1.296	1.296	0.000	0.000	0.000	0.000
194	A	201	PHE	0	0.049	0.010	14.086	0.198	0.198	0.000	0.000	0.000	0.000
195	A	202	PHE	0	0.013	-0.010	17.791	0.007	0.007	0.000	0.000	0.000	0.000
196	A	203	ASP	-1	-0.792	-0.896	20.989	-11.769	-11.769	0.000	0.000	0.000	0.000
197	A	204	VAL	0	-0.018	-0.004	24.429	0.268	0.268	0.000	0.000	0.000	0.000
198	A	205	THR	0	-0.063	-0.027	26.672	0.460	0.460	0.000	0.000	0.000	0.000
199	A	206	HIS	1	0.689	0.820	28.083	11.182	11.182	0.000	0.000	0.000	0.000
200	A	207	ALA	0	0.055	0.025	26.589	-0.158	-0.158	0.000	0.000	0.000	0.000
201	A	208	LEU	-1	-0.981	-0.966	28.660	-9.671	-9.671	0.000	0.000	0.000	0.000
202	A	222	ARG	1	1.010	0.977	36.233	7.757	7.757	0.000	0.000	0.000	0.000
203	A	223	ALA	0	-0.004	0.016	35.133	0.087	0.087	0.000	0.000	0.000	0.000
204	A	224	GLN	0	0.123	0.055	32.939	-0.302	-0.302	0.000	0.000	0.000	0.000
205	A	225	VAL	0	0.031	0.012	30.122	-0.323	-0.323	0.000	0.000	0.000	0.000
206	A	226	THR	0	-0.076	-0.043	29.257	-0.326	-0.326	0.000	0.000	0.000	0.000
207	A	227	ASP	-1	-0.884	-0.939	28.710	-10.378	-10.378	0.000	0.000	0.000	0.000
208	A	228	LEU	0	0.023	0.005	26.083	-0.475	-0.475	0.000	0.000	0.000	0.000
209	A	229	ALA	0	0.004	0.008	24.863	-0.606	-0.606	0.000	0.000	0.000	0.000
210	A	230	LYS	1	0.897	0.952	23.767	9.990	9.990	0.000	0.000	0.000	0.000
211	A	231	ALA	0	0.004	0.007	23.346	-0.518	-0.518	0.000	0.000	0.000	0.000
212	A	232	GLY	0	0.047	0.038	20.707	-0.670	-0.670	0.000	0.000	0.000	0.000
213	A	233	LEU	0	0.011	-0.007	19.147	-0.960	-0.960	0.000	0.000	0.000	0.000
214	A	234	SER	0	-0.047	-0.034	18.635	-0.902	-0.902	0.000	0.000	0.000	0.000
215	A	235	GLN	0	-0.048	-0.029	15.997	-1.032	-1.032	0.000	0.000	0.000	0.000
216	A	236	LYS	1	0.849	0.944	11.295	21.475	21.475	0.000	0.000	0.000	0.000
217	A	237	LEU	0	-0.004	0.020	13.199	-2.139	-2.139	0.000	0.000	0.000	0.000
218	A	238	ALA	0	0.010	0.015	12.843	0.372	0.372	0.000	0.000	0.000	0.000
219	A	239	GLY	0	0.038	0.013	14.603	0.824	0.824	0.000	0.000	0.000	0.000
220	A	240	LEU	0	-0.048	-0.019	18.345	-0.017	-0.017	0.000	0.000	0.000	0.000
221	A	241	PHE	0	0.022	0.012	21.748	0.164	0.164	0.000	0.000	0.000	0.000
222	A	242	LEU	0	-0.021	-0.012	24.086	0.275	0.275	0.000	0.000	0.000	0.000
223	A	243	GLU	-1	-0.747	-0.849	27.829	-10.318	-10.318	0.000	0.000	0.000	0.000
224	A	244	ALA	0	-0.043	-0.046	31.375	0.124	0.124	0.000	0.000	0.000	0.000
225	A	245	HIS	1	0.818	0.866	34.591	7.982	7.982	0.000	0.000	0.000	0.000
226	A	246	PRO	0	0.019	-0.005	38.177	-0.072	-0.072	0.000	0.000	0.000	0.000
227	A	247	ASP	-2	-1.772	-1.852	40.960	-15.184	-15.184	0.000	0.000	0.000	0.000
228	A	260	ARG	1	0.858	0.918	32.047	9.655	9.655	0.000	0.000	0.000	0.000
229	A	261	LEU	0	0.011	0.011	34.843	-0.238	-0.238	0.000	0.000	0.000	0.000
230	A	262	ASN	0	0.029	0.006	36.727	-0.238	-0.238	0.000	0.000	0.000	0.000
231	A	263	LYS	1	0.901	0.967	36.584	8.555	8.555	0.000	0.000	0.000	0.000
232	A	264	LEU	0	0.022	0.024	30.707	-0.205	-0.205	0.000	0.000	0.000	0.000
233	A	265	GLU	-1	-0.753	-0.870	32.285	-9.239	-9.239	0.000	0.000	0.000	0.000
234	A	266	ALA	0	-0.002	0.007	32.736	-0.213	-0.213	0.000	0.000	0.000	0.000
235	A	267	PHE	0	-0.040	-0.027	28.476	-0.160	-0.160	0.000	0.000	0.000	0.000
236	A	268	LEU	0	0.042	0.003	26.668	-0.328	-0.328	0.000	0.000	0.000	0.000
237	A	269	SER	0	0.009	0.002	27.714	-0.362	-0.362	0.000	0.000	0.000	0.000
238	A	270	GLN	0	0.007	-0.001	28.355	-0.419	-0.419	0.000	0.000	0.000	0.000
239	A	271	LEU	0	-0.011	-0.003	24.923	-0.312	-0.312	0.000	0.000	0.000	0.000
240	A	272	LYS	1	0.882	0.967	20.810	13.885	13.885	0.000	0.000	0.000	0.000
241	A	273	GLN	0	0.024	0.007	23.667	-0.245	-0.245	0.000	0.000	0.000	0.000
242	A	274	LEU	0	-0.030	-0.003	22.529	-0.162	-0.162	0.000	0.000	0.000	0.000
243	A	275	ASP	-1	-0.748	-0.883	18.563	-17.545	-17.545	0.000	0.000	0.000	0.000
244	A	276	GLU	-1	-0.918	-0.963	19.190	-13.806	-13.806	0.000	0.000	0.000	0.000
245	A	277	LEU	0	-0.008	0.010	19.909	-0.454	-0.454	0.000	0.000	0.000	0.000
246	A	278	ILE	0	-0.014	0.003	16.639	-0.544	-0.544	0.000	0.000	0.000	0.000
247	A	279	LYS	1	0.771	0.882	14.059	18.528	18.528	0.000	0.000	0.000	0.000
248	A	280	SER	0	-0.073	-0.043	15.130	-0.806	-0.806	0.000	0.000	0.000	0.000
249	A	281	PHE	0	-0.020	-0.014	16.798	0.454	0.454	0.000	0.000	0.000	0.000
250	A	282	PRO	-1	-0.955	-0.961	13.679	-22.197	-22.197	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:8:ALA)