FMO DATABASE

FMODB ID: LQVJ9

Calculation Name: 1A5C-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1A5C

Chain ID: A

ChEMBL ID:

UniProt ID: P14223

Base Structure: X-ray

Registration Date: 2025-09-02

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	342
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5327864.127814
FMO2-HF: Nuclear repulsion	5199018.266114
FMO2-HF: Total energy	-128845.8617
FMO2-MP2: Total energy	-129225.270333

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:13:LEU)

Summations of interaction energy for fragment #1(A:13: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.
-28.228	-19.918	5.403	-3.859	-9.858	-0.027

Interaction energy analysis for fragmet #1(A:13:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.847 / q_NPA : 0.918

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	15	ALA	0	0.071	0.032	2.997	-2.824	-0.514	0.166	-1.105	-1.372	-0.007
5	A	17	VAL	0	0.006	0.004	2.155	1.413	1.942	1.898	-0.494	-1.934	-0.003
6	A	18	ALA	0	-0.007	-0.006	2.611	0.747	1.849	0.346	-0.362	-1.086	-0.001
7	A	19	GLU	-1	-0.903	-0.943	3.593	-21.136	-21.048	0.021	0.057	-0.167	0.000
9	A	21	LEU	0	-0.043	0.003	2.292	2.100	1.941	1.628	-0.283	-1.186	-0.002
171	A	183	ILE	0	-0.025	-0.015	5.176	-3.489	-3.404	-0.001	-0.001	-0.083	0.000
173	A	185	GLN	0	-0.023	-0.019	2.834	-4.844	-3.992	0.235	-0.249	-0.839	0.000
174	A	186	GLN	0	-0.036	-0.018	2.857	-5.803	-3.168	0.762	-1.330	-2.067	-0.013
175	A	187	ASN	0	-0.093	-0.057	3.735	1.988	1.961	0.002	0.078	-0.053	0.000
216	A	228	VAL	0	-0.066	-0.035	5.059	-6.594	-6.448	-0.001	-0.002	-0.143	0.000
217	A	229	LEU	0	-0.013	0.010	2.576	0.341	1.057	0.348	-0.167	-0.897	-0.001
218	A	230	LEU	0	0.015	0.002	5.142	2.525	2.558	-0.001	-0.001	-0.031	0.000
4	A	16	ASP	-1	-0.773	-0.878	5.661	-33.961	-33.961	0.000	0.000	0.000	0.000
8	A	20	GLU	-1	-0.776	-0.842	6.945	-22.030	-22.030	0.000	0.000	0.000	0.000
10	A	22	ALA	0	0.050	0.031	6.380	2.384	2.384	0.000	0.000	0.000	0.000
11	A	23	THR	0	-0.047	-0.027	8.383	2.935	2.935	0.000	0.000	0.000	0.000
12	A	24	THR	0	-0.086	-0.084	9.181	1.810	1.810	0.000	0.000	0.000	0.000
13	A	25	ALA	0	0.026	0.020	9.542	1.510	1.510	0.000	0.000	0.000	0.000
14	A	26	GLN	0	0.024	-0.002	11.438	0.410	0.410	0.000	0.000	0.000	0.000
15	A	27	LYS	1	0.900	0.963	14.016	17.430	17.430	0.000	0.000	0.000	0.000
16	A	28	LEU	0	0.006	-0.007	13.368	1.018	1.018	0.000	0.000	0.000	0.000
17	A	29	VAL	0	-0.031	0.016	15.717	0.739	0.739	0.000	0.000	0.000	0.000
18	A	30	GLN	0	0.020	0.023	18.153	0.357	0.357	0.000	0.000	0.000	0.000
19	A	31	ALA	0	0.010	-0.010	20.162	0.397	0.397	0.000	0.000	0.000	0.000
20	A	32	GLY	0	0.006	0.003	23.756	0.213	0.213	0.000	0.000	0.000	0.000
21	A	33	LYS	1	0.837	0.945	22.030	12.100	12.100	0.000	0.000	0.000	0.000
22	A	34	GLY	0	0.078	0.065	21.444	-0.295	-0.295	0.000	0.000	0.000	0.000
23	A	35	ILE	0	-0.049	-0.019	16.858	0.070	0.070	0.000	0.000	0.000	0.000
24	A	36	LEU	0	0.026	0.015	21.292	0.361	0.361	0.000	0.000	0.000	0.000
25	A	37	ALA	0	-0.053	-0.041	22.514	-0.439	-0.439	0.000	0.000	0.000	0.000
26	A	38	ALA	0	0.060	0.037	23.560	0.397	0.397	0.000	0.000	0.000	0.000
27	A	39	ASP	-1	-0.804	-0.898	21.836	-12.229	-12.229	0.000	0.000	0.000	0.000
28	A	40	GLU	-1	-0.832	-0.912	23.918	-9.767	-9.767	0.000	0.000	0.000	0.000
29	A	41	SER	0	0.034	0.015	26.293	0.045	0.045	0.000	0.000	0.000	0.000
30	A	42	THR	0	0.047	0.018	27.784	0.139	0.139	0.000	0.000	0.000	0.000
31	A	43	GLN	0	0.079	0.045	29.471	0.124	0.124	0.000	0.000	0.000	0.000
32	A	44	THR	0	-0.056	-0.045	28.904	0.167	0.167	0.000	0.000	0.000	0.000
33	A	45	ILE	0	0.001	0.008	30.670	0.149	0.149	0.000	0.000	0.000	0.000
34	A	46	LYS	1	0.898	0.941	32.343	7.689	7.689	0.000	0.000	0.000	0.000
35	A	47	LYS	1	0.962	0.983	32.369	8.946	8.946	0.000	0.000	0.000	0.000
36	A	48	ARG	1	0.888	0.960	29.819	9.221	9.221	0.000	0.000	0.000	0.000
37	A	49	PHE	0	0.087	0.023	34.596	0.136	0.136	0.000	0.000	0.000	0.000
38	A	50	ASP	-1	-0.785	-0.869	38.072	-7.288	-7.288	0.000	0.000	0.000	0.000
39	A	51	ASN	0	-0.120	-0.067	37.906	0.291	0.291	0.000	0.000	0.000	0.000
40	A	52	ILE	0	-0.040	-0.010	39.079	0.131	0.131	0.000	0.000	0.000	0.000
41	A	53	LYS	1	0.850	0.932	42.532	6.757	6.757	0.000	0.000	0.000	0.000
42	A	54	LEU	0	0.042	0.040	38.571	0.085	0.085	0.000	0.000	0.000	0.000
43	A	55	GLU	-1	-0.899	-0.942	41.190	-6.919	-6.919	0.000	0.000	0.000	0.000
44	A	56	ASN	0	-0.057	-0.037	34.508	-0.241	-0.241	0.000	0.000	0.000	0.000
45	A	57	THR	0	0.001	-0.008	37.020	-0.176	-0.176	0.000	0.000	0.000	0.000
46	A	58	ILE	0	0.011	-0.002	32.905	-0.188	-0.188	0.000	0.000	0.000	0.000
47	A	59	GLU	-1	-0.792	-0.883	34.498	-7.842	-7.842	0.000	0.000	0.000	0.000
48	A	60	ASN	0	-0.014	-0.015	36.623	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	61	ARG	1	0.786	0.855	31.295	8.683	8.683	0.000	0.000	0.000	0.000
50	A	62	ALA	0	-0.003	0.010	32.091	-0.206	-0.206	0.000	0.000	0.000	0.000
51	A	63	SER	0	0.040	-0.007	32.992	-0.053	-0.053	0.000	0.000	0.000	0.000
52	A	64	TYR	0	-0.019	0.003	31.596	-0.096	-0.096	0.000	0.000	0.000	0.000
53	A	65	ARG	1	0.820	0.889	27.480	9.856	9.856	0.000	0.000	0.000	0.000
54	A	66	ASP	-1	-0.765	-0.877	29.854	-8.667	-8.667	0.000	0.000	0.000	0.000
55	A	67	LEU	0	-0.059	-0.003	32.091	-0.041	-0.041	0.000	0.000	0.000	0.000
56	A	68	LEU	0	-0.007	-0.002	28.768	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	69	PHE	0	0.027	-0.007	25.680	-0.083	-0.083	0.000	0.000	0.000	0.000
58	A	70	GLY	0	0.034	0.034	28.644	-0.110	-0.110	0.000	0.000	0.000	0.000
59	A	71	THR	0	-0.054	-0.031	31.114	0.390	0.390	0.000	0.000	0.000	0.000
60	A	72	LYS	1	0.832	0.892	31.157	8.540	8.540	0.000	0.000	0.000	0.000
61	A	73	GLY	0	0.050	0.023	31.390	0.163	0.163	0.000	0.000	0.000	0.000
62	A	74	LEU	0	0.020	0.014	27.369	-0.138	-0.138	0.000	0.000	0.000	0.000
63	A	75	GLY	0	0.071	0.044	25.403	-0.216	-0.216	0.000	0.000	0.000	0.000
64	A	76	LYS	1	0.856	0.928	25.427	9.878	9.878	0.000	0.000	0.000	0.000
65	A	77	PHE	0	-0.013	-0.016	26.958	-0.186	-0.186	0.000	0.000	0.000	0.000
66	A	78	ILE	0	-0.009	-0.005	22.740	-0.211	-0.211	0.000	0.000	0.000	0.000
67	A	79	SER	0	-0.026	-0.029	18.893	0.146	0.146	0.000	0.000	0.000	0.000
68	A	80	GLY	0	0.026	-0.001	18.404	-0.407	-0.407	0.000	0.000	0.000	0.000
69	A	81	ALA	0	0.001	0.002	19.438	0.459	0.459	0.000	0.000	0.000	0.000
70	A	82	ILE	0	-0.066	-0.029	18.123	-0.464	-0.464	0.000	0.000	0.000	0.000
71	A	83	LEU	0	-0.001	0.006	20.011	0.673	0.673	0.000	0.000	0.000	0.000
72	A	84	PHE	0	0.043	0.003	20.987	-0.430	-0.430	0.000	0.000	0.000	0.000
73	A	85	GLU	-1	-0.814	-0.899	21.195	-12.411	-12.411	0.000	0.000	0.000	0.000
74	A	86	GLU	-1	-0.806	-0.876	22.717	-9.296	-9.296	0.000	0.000	0.000	0.000
75	A	87	THR	0	-0.019	-0.028	25.421	0.112	0.112	0.000	0.000	0.000	0.000
76	A	88	LEU	0	-0.031	-0.001	18.284	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	89	PHE	0	0.027	0.007	19.925	-0.085	-0.085	0.000	0.000	0.000	0.000
78	A	90	GLN	0	-0.044	-0.002	24.618	0.164	0.164	0.000	0.000	0.000	0.000
79	A	91	LYS	1	0.909	0.954	27.873	9.304	9.304	0.000	0.000	0.000	0.000
80	A	92	ASN	0	0.030	0.001	30.649	0.100	0.100	0.000	0.000	0.000	0.000
81	A	93	GLU	-1	-0.805	-0.909	33.403	-8.045	-8.045	0.000	0.000	0.000	0.000
82	A	94	ALA	0	-0.048	-0.013	36.196	0.162	0.162	0.000	0.000	0.000	0.000
83	A	95	GLY	0	0.004	0.006	34.007	0.002	0.002	0.000	0.000	0.000	0.000
84	A	96	VAL	0	-0.021	-0.020	30.026	-0.264	-0.264	0.000	0.000	0.000	0.000
85	A	97	PRO	0	-0.027	-0.014	26.453	0.028	0.028	0.000	0.000	0.000	0.000
86	A	98	MET	0	0.018	0.020	25.927	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	99	VAL	0	0.027	0.009	21.136	0.029	0.029	0.000	0.000	0.000	0.000
88	A	100	ASN	0	0.001	-0.006	23.763	-0.400	-0.400	0.000	0.000	0.000	0.000
89	A	101	LEU	0	-0.022	0.006	26.267	0.156	0.156	0.000	0.000	0.000	0.000
90	A	102	LEU	0	-0.014	-0.001	21.594	0.049	0.049	0.000	0.000	0.000	0.000
91	A	103	HIS	0	0.034	0.010	19.732	-0.064	-0.064	0.000	0.000	0.000	0.000
92	A	104	ASN	0	-0.037	-0.009	24.039	-0.037	-0.037	0.000	0.000	0.000	0.000
93	A	105	GLU	-1	-0.840	-0.913	27.085	-9.137	-9.137	0.000	0.000	0.000	0.000
94	A	106	ASN	0	-0.084	-0.043	23.367	-0.326	-0.326	0.000	0.000	0.000	0.000
95	A	107	ILE	0	-0.046	-0.001	21.552	-0.348	-0.348	0.000	0.000	0.000	0.000
96	A	108	ILE	0	0.011	-0.007	15.077	-0.176	-0.176	0.000	0.000	0.000	0.000
97	A	109	PRO	0	0.039	0.014	17.827	0.115	0.115	0.000	0.000	0.000	0.000
98	A	110	GLY	0	0.044	0.020	15.788	-1.035	-1.035	0.000	0.000	0.000	0.000
99	A	111	ILE	0	-0.035	-0.008	15.205	0.818	0.818	0.000	0.000	0.000	0.000
100	A	112	LYS	1	0.829	0.939	16.382	11.162	11.162	0.000	0.000	0.000	0.000
101	A	113	VAL	0	0.005	-0.001	13.523	0.203	0.203	0.000	0.000	0.000	0.000
102	A	114	ASP	-1	-0.846	-0.918	16.875	-13.491	-13.491	0.000	0.000	0.000	0.000
103	A	115	LYS	1	0.839	0.923	18.946	14.104	14.104	0.000	0.000	0.000	0.000
104	A	116	GLY	0	0.000	0.011	22.079	0.519	0.519	0.000	0.000	0.000	0.000
105	A	117	LEU	0	-0.050	-0.027	23.711	-0.270	-0.270	0.000	0.000	0.000	0.000
106	A	118	VAL	0	0.004	0.006	25.324	0.435	0.435	0.000	0.000	0.000	0.000
107	A	119	ASN	0	0.046	0.017	27.729	-0.306	-0.306	0.000	0.000	0.000	0.000
108	A	120	ILE	0	0.024	0.023	25.730	-0.104	-0.104	0.000	0.000	0.000	0.000
109	A	121	PRO	0	-0.001	-0.003	28.701	0.353	0.353	0.000	0.000	0.000	0.000
110	A	122	CYS	0	-0.026	-0.016	31.207	-0.075	-0.075	0.000	0.000	0.000	0.000
111	A	123	THR	0	0.014	0.014	29.895	-0.043	-0.043	0.000	0.000	0.000	0.000
112	A	124	ASP	-1	-0.778	-0.878	33.274	-7.965	-7.965	0.000	0.000	0.000	0.000
113	A	125	GLU	-1	-0.969	-0.990	33.032	-8.417	-8.417	0.000	0.000	0.000	0.000
114	A	126	GLU	-1	-0.762	-0.856	28.805	-10.080	-10.080	0.000	0.000	0.000	0.000
115	A	127	LYS	1	0.839	0.916	25.980	9.757	9.757	0.000	0.000	0.000	0.000
116	A	128	SER	0	-0.009	-0.017	22.440	-0.278	-0.278	0.000	0.000	0.000	0.000
117	A	129	THR	0	-0.037	-0.041	20.053	0.518	0.518	0.000	0.000	0.000	0.000
118	A	130	GLN	0	0.038	0.031	20.297	-0.665	-0.665	0.000	0.000	0.000	0.000
119	A	131	GLY	0	0.058	-0.015	18.031	-0.094	-0.094	0.000	0.000	0.000	0.000
120	A	132	LEU	0	0.018	0.015	13.437	-0.264	-0.264	0.000	0.000	0.000	0.000
121	A	133	ASP	-1	-0.870	-0.918	15.330	-14.839	-14.839	0.000	0.000	0.000	0.000
122	A	134	GLY	0	0.038	0.000	16.585	0.501	0.501	0.000	0.000	0.000	0.000
123	A	135	LEU	0	-0.051	-0.017	12.025	0.100	0.100	0.000	0.000	0.000	0.000
124	A	136	ALA	0	0.058	0.026	10.564	-0.467	-0.467	0.000	0.000	0.000	0.000
125	A	137	GLU	-1	-0.860	-0.931	11.535	-19.121	-19.121	0.000	0.000	0.000	0.000
126	A	138	ARG	1	0.881	0.941	14.447	15.414	15.414	0.000	0.000	0.000	0.000
127	A	139	CYS	0	-0.044	-0.014	10.120	0.067	0.067	0.000	0.000	0.000	0.000
128	A	140	LYS	1	0.874	0.926	10.715	20.964	20.964	0.000	0.000	0.000	0.000
129	A	141	GLU	-1	-0.986	-0.985	12.551	-13.295	-13.295	0.000	0.000	0.000	0.000
130	A	142	TYR	0	0.007	-0.052	14.539	0.150	0.150	0.000	0.000	0.000	0.000
131	A	143	TYR	0	-0.063	-0.049	10.253	0.949	0.949	0.000	0.000	0.000	0.000
132	A	144	LYS	1	0.905	0.957	13.636	16.424	16.424	0.000	0.000	0.000	0.000
133	A	145	ALA	0	-0.015	0.006	16.611	0.555	0.555	0.000	0.000	0.000	0.000
134	A	146	GLY	0	0.001	0.005	16.969	0.559	0.559	0.000	0.000	0.000	0.000
135	A	147	ALA	0	-0.035	-0.007	15.107	0.022	0.022	0.000	0.000	0.000	0.000
136	A	148	ARG	1	0.855	0.903	11.510	17.618	17.618	0.000	0.000	0.000	0.000
137	A	149	PHE	0	-0.003	0.018	10.631	-1.303	-1.303	0.000	0.000	0.000	0.000
138	A	150	ALA	0	0.038	0.019	11.634	1.074	1.074	0.000	0.000	0.000	0.000
139	A	151	LYS	1	0.812	0.901	13.271	12.762	12.762	0.000	0.000	0.000	0.000
140	A	152	TRP	0	0.038	0.015	15.400	-0.053	-0.053	0.000	0.000	0.000	0.000
141	A	153	ARG	1	0.787	0.891	17.126	11.072	11.072	0.000	0.000	0.000	0.000
142	A	154	THR	0	-0.018	-0.009	18.933	0.053	0.053	0.000	0.000	0.000	0.000
143	A	155	VAL	0	-0.014	-0.019	21.527	0.176	0.176	0.000	0.000	0.000	0.000
144	A	156	LEU	0	0.007	0.012	22.706	0.090	0.090	0.000	0.000	0.000	0.000
145	A	157	VAL	0	0.032	0.001	26.834	0.144	0.144	0.000	0.000	0.000	0.000
146	A	158	ILE	0	0.006	0.004	30.440	-0.104	-0.104	0.000	0.000	0.000	0.000
147	A	159	ASP	-1	-0.830	-0.926	32.649	-7.757	-7.757	0.000	0.000	0.000	0.000
148	A	160	THR	0	-0.019	-0.022	35.852	-0.058	-0.058	0.000	0.000	0.000	0.000
149	A	161	ALA	0	-0.023	0.007	37.358	0.073	0.073	0.000	0.000	0.000	0.000
150	A	162	LYS	1	0.846	0.919	37.048	7.875	7.875	0.000	0.000	0.000	0.000
151	A	163	GLY	0	-0.011	0.011	35.342	-0.114	-0.114	0.000	0.000	0.000	0.000
152	A	164	LYS	1	0.777	0.904	31.799	8.424	8.424	0.000	0.000	0.000	0.000
153	A	165	PRO	0	-0.018	-0.017	27.405	0.149	0.149	0.000	0.000	0.000	0.000
154	A	166	THR	0	0.023	-0.026	29.444	-0.182	-0.182	0.000	0.000	0.000	0.000
155	A	167	ASP	-1	-0.863	-0.930	27.071	-10.943	-10.943	0.000	0.000	0.000	0.000
156	A	168	LEU	0	0.037	0.030	25.581	-0.464	-0.464	0.000	0.000	0.000	0.000
157	A	169	SER	0	-0.002	-0.004	24.982	-0.640	-0.640	0.000	0.000	0.000	0.000
158	A	170	ILE	0	-0.010	-0.011	22.654	-0.502	-0.502	0.000	0.000	0.000	0.000
159	A	171	HIS	0	-0.019	-0.018	21.343	-0.712	-0.712	0.000	0.000	0.000	0.000
160	A	172	GLU	-1	-0.843	-0.884	20.176	-14.286	-14.286	0.000	0.000	0.000	0.000
161	A	173	THR	0	-0.039	-0.027	19.694	-0.653	-0.653	0.000	0.000	0.000	0.000
162	A	174	ALA	0	-0.024	-0.015	17.333	-0.729	-0.729	0.000	0.000	0.000	0.000
163	A	175	TRP	0	0.035	0.009	14.704	-1.521	-1.521	0.000	0.000	0.000	0.000
164	A	176	GLY	0	0.035	0.022	14.918	-1.060	-1.060	0.000	0.000	0.000	0.000
165	A	177	LEU	0	-0.045	-0.022	14.410	-1.072	-1.072	0.000	0.000	0.000	0.000
166	A	178	ALA	0	0.013	0.012	11.370	-1.359	-1.359	0.000	0.000	0.000	0.000
167	A	179	ARG	1	0.952	0.986	9.869	20.688	20.688	0.000	0.000	0.000	0.000
168	A	180	TYR	0	0.021	-0.005	10.143	-1.706	-1.706	0.000	0.000	0.000	0.000
169	A	181	ALA	0	0.027	0.015	8.470	-1.109	-1.109	0.000	0.000	0.000	0.000
170	A	182	SER	0	-0.037	-0.024	5.786	-2.199	-2.199	0.000	0.000	0.000	0.000
172	A	184	CYS	0	-0.033	-0.015	7.063	0.091	0.091	0.000	0.000	0.000	0.000
176	A	188	ARG	1	0.802	0.879	5.000	32.670	32.670	0.000	0.000	0.000	0.000
177	A	189	LEU	0	-0.034	0.007	6.510	2.086	2.086	0.000	0.000	0.000	0.000
178	A	190	VAL	0	0.039	0.019	7.346	-1.583	-1.583	0.000	0.000	0.000	0.000
179	A	191	PRO	0	-0.074	-0.017	7.299	1.965	1.965	0.000	0.000	0.000	0.000
180	A	192	ILE	0	-0.005	-0.004	10.373	0.100	0.100	0.000	0.000	0.000	0.000
181	A	193	VAL	0	0.006	-0.006	11.641	0.596	0.596	0.000	0.000	0.000	0.000
182	A	194	GLU	-1	-0.793	-0.912	14.384	-12.399	-12.399	0.000	0.000	0.000	0.000
183	A	195	PRO	0	-0.011	0.013	17.478	0.300	0.300	0.000	0.000	0.000	0.000
184	A	196	GLU	-1	-0.806	-0.896	20.338	-10.505	-10.505	0.000	0.000	0.000	0.000
185	A	197	ILE	0	-0.026	-0.007	23.726	0.159	0.159	0.000	0.000	0.000	0.000
186	A	198	LEU	0	-0.059	-0.029	26.614	0.106	0.106	0.000	0.000	0.000	0.000
187	A	199	ALA	0	-0.010	0.006	29.705	0.063	0.063	0.000	0.000	0.000	0.000
188	A	200	ASP	-1	-0.873	-0.952	32.641	-8.353	-8.353	0.000	0.000	0.000	0.000
189	A	201	GLY	0	0.066	0.041	35.198	-0.090	-0.090	0.000	0.000	0.000	0.000
190	A	202	PRO	0	-0.012	-0.012	38.259	-0.051	-0.051	0.000	0.000	0.000	0.000
191	A	203	HIS	0	-0.034	-0.003	33.435	0.021	0.021	0.000	0.000	0.000	0.000
192	A	204	SER	0	0.053	-0.019	37.688	-0.024	-0.024	0.000	0.000	0.000	0.000
193	A	205	ILE	0	0.029	0.022	33.438	-0.222	-0.222	0.000	0.000	0.000	0.000
194	A	206	GLU	-1	-0.830	-0.910	33.415	-8.308	-8.308	0.000	0.000	0.000	0.000
195	A	207	VAL	0	-0.016	0.000	33.489	-0.250	-0.250	0.000	0.000	0.000	0.000
196	A	208	CYS	0	0.014	0.042	30.293	-0.384	-0.384	0.000	0.000	0.000	0.000
197	A	209	ALA	0	-0.004	-0.003	29.322	-0.440	-0.440	0.000	0.000	0.000	0.000
198	A	210	VAL	0	-0.037	-0.020	28.632	-0.398	-0.398	0.000	0.000	0.000	0.000
199	A	211	VAL	0	0.021	0.013	27.600	-0.360	-0.360	0.000	0.000	0.000	0.000
200	A	212	THR	0	0.042	-0.007	24.299	-0.473	-0.473	0.000	0.000	0.000	0.000
201	A	213	GLN	0	0.009	0.012	23.922	-0.301	-0.301	0.000	0.000	0.000	0.000
202	A	214	LYS	1	0.852	0.916	23.957	10.193	10.193	0.000	0.000	0.000	0.000
203	A	215	VAL	0	0.028	0.011	21.373	-0.485	-0.485	0.000	0.000	0.000	0.000
204	A	216	LEU	0	0.021	0.006	18.894	-0.710	-0.710	0.000	0.000	0.000	0.000
205	A	217	SER	0	-0.019	0.003	18.572	-1.040	-1.040	0.000	0.000	0.000	0.000
206	A	218	CYS	0	0.017	0.011	18.906	-0.568	-0.568	0.000	0.000	0.000	0.000
207	A	219	VAL	0	0.009	0.007	15.277	-0.841	-0.841	0.000	0.000	0.000	0.000
208	A	220	PHE	0	0.038	0.002	13.331	-1.227	-1.227	0.000	0.000	0.000	0.000
209	A	221	LYS	1	0.873	0.959	13.813	17.509	17.509	0.000	0.000	0.000	0.000
210	A	222	ALA	0	0.075	0.033	14.610	-1.069	-1.069	0.000	0.000	0.000	0.000
211	A	223	LEU	0	-0.002	-0.019	10.295	-1.534	-1.534	0.000	0.000	0.000	0.000
212	A	224	GLN	0	-0.030	-0.011	9.731	-1.245	-1.245	0.000	0.000	0.000	0.000
213	A	225	GLU	-1	-0.905	-0.956	10.684	-20.014	-20.014	0.000	0.000	0.000	0.000
214	A	226	ASN	0	-0.084	-0.051	9.417	-0.761	-0.761	0.000	0.000	0.000	0.000
215	A	227	GLY	0	-0.041	-0.004	6.485	-2.997	-2.997	0.000	0.000	0.000	0.000
219	A	231	GLU	-1	-0.816	-0.929	6.941	-29.017	-29.017	0.000	0.000	0.000	0.000
220	A	232	GLY	0	-0.004	-0.005	5.568	0.937	0.937	0.000	0.000	0.000	0.000
221	A	233	ALA	0	0.008	-0.007	6.655	-0.450	-0.450	0.000	0.000	0.000	0.000
222	A	234	LEU	0	-0.008	-0.004	9.147	1.108	1.108	0.000	0.000	0.000	0.000
223	A	235	LEU	0	-0.003	0.010	12.991	-0.245	-0.245	0.000	0.000	0.000	0.000
224	A	236	LYS	1	0.821	0.923	15.744	13.415	13.415	0.000	0.000	0.000	0.000
225	A	237	PRO	0	0.047	0.032	18.928	0.124	0.124	0.000	0.000	0.000	0.000
226	A	238	ASN	0	0.032	0.006	21.686	-0.115	-0.115	0.000	0.000	0.000	0.000
227	A	239	MET	0	-0.003	0.018	25.262	-0.041	-0.041	0.000	0.000	0.000	0.000
228	A	240	VAL	0	-0.031	-0.015	27.292	0.154	0.154	0.000	0.000	0.000	0.000
229	A	241	THR	0	0.017	-0.022	29.561	0.243	0.243	0.000	0.000	0.000	0.000
230	A	242	ALA	0	-0.014	-0.018	32.860	-0.049	-0.049	0.000	0.000	0.000	0.000
231	A	243	GLY	0	0.027	0.024	35.568	-0.112	-0.112	0.000	0.000	0.000	0.000
232	A	244	TYR	0	-0.039	-0.032	32.935	0.164	0.164	0.000	0.000	0.000	0.000
233	A	245	GLU	-1	-0.908	-0.953	38.504	-7.107	-7.107	0.000	0.000	0.000	0.000
234	A	246	CYS	0	-0.088	-0.024	39.569	0.213	0.213	0.000	0.000	0.000	0.000
235	A	247	THR	0	0.037	0.009	41.609	-0.024	-0.024	0.000	0.000	0.000	0.000
236	A	248	ALA	0	0.022	0.011	42.072	0.097	0.097	0.000	0.000	0.000	0.000
237	A	249	LYS	1	0.807	0.901	42.210	6.865	6.865	0.000	0.000	0.000	0.000
238	A	250	THR	0	0.025	0.017	36.837	0.055	0.055	0.000	0.000	0.000	0.000
239	A	251	THR	0	-0.022	-0.028	39.438	0.004	0.004	0.000	0.000	0.000	0.000
240	A	252	THR	0	0.034	0.003	35.175	-0.201	-0.201	0.000	0.000	0.000	0.000
241	A	253	GLN	0	0.062	0.015	34.952	-0.242	-0.242	0.000	0.000	0.000	0.000
242	A	254	ASP	-1	-0.825	-0.874	35.113	-7.961	-7.961	0.000	0.000	0.000	0.000
243	A	255	VAL	0	0.012	0.008	31.451	-0.255	-0.255	0.000	0.000	0.000	0.000
244	A	256	GLY	0	0.023	0.026	30.904	-0.374	-0.374	0.000	0.000	0.000	0.000
245	A	257	PHE	0	0.012	-0.002	30.235	-0.362	-0.362	0.000	0.000	0.000	0.000
246	A	258	LEU	0	-0.014	-0.016	30.647	-0.308	-0.308	0.000	0.000	0.000	0.000
247	A	259	THR	0	0.030	0.016	25.884	-0.391	-0.391	0.000	0.000	0.000	0.000
248	A	260	VAL	0	0.006	0.016	26.119	-0.448	-0.448	0.000	0.000	0.000	0.000
249	A	261	ARG	1	0.918	0.965	26.057	9.166	9.166	0.000	0.000	0.000	0.000
250	A	262	THR	0	-0.053	-0.046	25.695	-0.343	-0.343	0.000	0.000	0.000	0.000
251	A	263	LEU	0	0.041	0.045	20.771	-0.449	-0.449	0.000	0.000	0.000	0.000
252	A	264	ARG	1	0.906	0.963	21.792	10.779	10.779	0.000	0.000	0.000	0.000
253	A	265	ARG	1	0.795	0.898	23.730	10.204	10.204	0.000	0.000	0.000	0.000
254	A	266	THR	0	-0.055	-0.044	20.341	-0.119	-0.119	0.000	0.000	0.000	0.000
255	A	267	VAL	0	0.019	0.025	16.340	-0.727	-0.727	0.000	0.000	0.000	0.000
256	A	268	PRO	0	0.023	0.015	14.377	0.378	0.378	0.000	0.000	0.000	0.000
257	A	269	PRO	0	-0.015	-0.028	15.474	-0.503	-0.503	0.000	0.000	0.000	0.000
258	A	270	ALA	0	0.005	0.028	10.977	0.048	0.048	0.000	0.000	0.000	0.000
259	A	271	LEU	0	-0.039	-0.001	11.413	-1.195	-1.195	0.000	0.000	0.000	0.000
260	A	272	PRO	0	0.016	0.005	11.064	1.522	1.522	0.000	0.000	0.000	0.000
261	A	273	GLY	0	0.018	-0.008	14.027	1.101	1.101	0.000	0.000	0.000	0.000
262	A	274	VAL	0	-0.037	-0.011	15.954	-0.681	-0.681	0.000	0.000	0.000	0.000
263	A	275	VAL	0	0.003	-0.008	17.116	0.542	0.542	0.000	0.000	0.000	0.000
264	A	276	PHE	0	0.052	0.012	19.823	-0.026	-0.026	0.000	0.000	0.000	0.000
265	A	277	LEU	0	-0.017	0.002	22.628	0.154	0.154	0.000	0.000	0.000	0.000
266	A	278	SER	0	0.023	0.008	24.722	0.095	0.095	0.000	0.000	0.000	0.000
267	A	279	GLY	0	0.033	0.016	27.779	0.250	0.250	0.000	0.000	0.000	0.000
268	A	280	GLY	0	-0.056	-0.040	29.169	0.093	0.093	0.000	0.000	0.000	0.000
269	A	281	GLN	0	0.006	0.015	29.569	0.353	0.353	0.000	0.000	0.000	0.000
270	A	282	SER	0	-0.024	-0.024	33.721	-0.055	-0.055	0.000	0.000	0.000	0.000
271	A	283	GLU	-1	-0.816	-0.904	33.941	-8.284	-8.284	0.000	0.000	0.000	0.000
272	A	284	GLU	-1	-0.733	-0.810	34.156	-7.976	-7.976	0.000	0.000	0.000	0.000
273	A	285	GLU	-1	-0.872	-0.914	34.804	-8.263	-8.263	0.000	0.000	0.000	0.000
274	A	286	ALA	0	0.025	0.012	30.352	-0.173	-0.173	0.000	0.000	0.000	0.000
275	A	287	SER	0	0.004	0.000	30.732	-0.244	-0.244	0.000	0.000	0.000	0.000
276	A	288	VAL	0	-0.011	-0.015	32.445	-0.120	-0.120	0.000	0.000	0.000	0.000
277	A	289	ASN	0	0.025	0.013	31.535	0.093	0.093	0.000	0.000	0.000	0.000
278	A	290	LEU	0	-0.025	0.000	25.713	-0.171	-0.171	0.000	0.000	0.000	0.000
279	A	291	ASN	0	0.031	0.019	29.471	-0.262	-0.262	0.000	0.000	0.000	0.000
280	A	292	SER	0	-0.040	-0.043	32.051	0.018	0.018	0.000	0.000	0.000	0.000
281	A	293	ILE	0	-0.006	0.004	26.312	-0.021	-0.021	0.000	0.000	0.000	0.000
282	A	294	ASN	0	-0.061	-0.037	26.130	-0.375	-0.375	0.000	0.000	0.000	0.000
283	A	295	ALA	0	-0.013	0.000	28.994	0.042	0.042	0.000	0.000	0.000	0.000
284	A	296	LEU	0	-0.106	-0.036	30.256	0.193	0.193	0.000	0.000	0.000	0.000
285	A	297	GLY	0	0.008	0.008	30.014	-0.178	-0.178	0.000	0.000	0.000	0.000
286	A	298	PRO	0	-0.018	-0.019	26.632	-0.255	-0.255	0.000	0.000	0.000	0.000
287	A	299	HIS	0	0.036	0.016	23.290	-0.245	-0.245	0.000	0.000	0.000	0.000
288	A	300	PRO	0	-0.068	-0.033	19.930	-0.028	-0.028	0.000	0.000	0.000	0.000
289	A	301	TRP	0	0.004	-0.010	16.771	-0.117	-0.117	0.000	0.000	0.000	0.000
290	A	302	ALA	0	0.005	0.010	18.292	0.762	0.762	0.000	0.000	0.000	0.000
291	A	303	LEU	0	-0.023	-0.005	19.745	-0.366	-0.366	0.000	0.000	0.000	0.000
292	A	304	THR	0	0.032	-0.001	20.239	0.695	0.695	0.000	0.000	0.000	0.000
293	A	305	PHE	0	0.019	0.019	22.787	-0.127	-0.127	0.000	0.000	0.000	0.000
294	A	306	SER	0	0.010	0.006	20.141	-0.467	-0.467	0.000	0.000	0.000	0.000
295	A	307	TYR	0	-0.033	-0.036	22.184	0.035	0.035	0.000	0.000	0.000	0.000
296	A	308	GLY	0	0.093	0.061	25.756	-0.117	-0.117	0.000	0.000	0.000	0.000
297	A	309	ARG	1	0.895	0.920	27.276	9.184	9.184	0.000	0.000	0.000	0.000
298	A	310	ALA	0	0.027	0.018	29.646	0.248	0.248	0.000	0.000	0.000	0.000
299	A	311	LEU	0	-0.024	-0.002	26.762	0.070	0.070	0.000	0.000	0.000	0.000
300	A	312	GLN	0	-0.024	-0.039	28.609	-0.154	-0.154	0.000	0.000	0.000	0.000
301	A	313	ALA	0	-0.029	0.004	32.554	0.183	0.183	0.000	0.000	0.000	0.000
302	A	314	SER	0	0.054	-0.016	35.635	0.261	0.261	0.000	0.000	0.000	0.000
303	A	315	VAL	0	-0.046	0.007	33.650	0.181	0.181	0.000	0.000	0.000	0.000
304	A	316	LEU	0	-0.034	-0.020	34.711	0.136	0.136	0.000	0.000	0.000	0.000
305	A	317	ASN	0	-0.027	-0.011	37.236	0.216	0.216	0.000	0.000	0.000	0.000
306	A	318	THR	0	0.033	-0.008	39.830	0.152	0.152	0.000	0.000	0.000	0.000
307	A	319	TRP	0	-0.026	0.004	36.751	0.056	0.056	0.000	0.000	0.000	0.000
308	A	320	GLN	0	-0.024	-0.029	40.842	0.188	0.188	0.000	0.000	0.000	0.000
309	A	321	GLY	0	0.050	0.025	40.557	0.121	0.121	0.000	0.000	0.000	0.000
310	A	322	LYS	1	0.882	0.925	41.588	6.219	6.219	0.000	0.000	0.000	0.000
311	A	323	LYS	1	0.981	0.986	41.847	6.782	6.782	0.000	0.000	0.000	0.000
312	A	324	GLU	-1	-0.876	-0.937	42.866	-6.466	-6.466	0.000	0.000	0.000	0.000
313	A	325	ASN	0	-0.034	-0.013	43.014	0.131	0.131	0.000	0.000	0.000	0.000
314	A	326	VAL	0	-0.015	0.004	37.729	-0.104	-0.104	0.000	0.000	0.000	0.000
315	A	327	ALA	0	-0.007	-0.002	38.850	-0.160	-0.160	0.000	0.000	0.000	0.000
316	A	328	LYS	1	0.982	0.992	39.971	6.410	6.410	0.000	0.000	0.000	0.000
317	A	329	ALA	0	0.042	0.025	37.649	-0.072	-0.072	0.000	0.000	0.000	0.000
318	A	330	ARG	1	0.790	0.873	33.624	8.077	8.077	0.000	0.000	0.000	0.000
319	A	331	GLU	-1	-0.909	-0.958	35.817	-7.066	-7.066	0.000	0.000	0.000	0.000
320	A	332	VAL	0	-0.012	-0.006	36.901	-0.112	-0.112	0.000	0.000	0.000	0.000
321	A	333	LEU	0	-0.010	0.002	30.030	-0.147	-0.147	0.000	0.000	0.000	0.000
322	A	334	LEU	0	-0.018	-0.008	31.934	-0.248	-0.248	0.000	0.000	0.000	0.000
323	A	335	GLN	0	0.002	0.014	33.791	-0.143	-0.143	0.000	0.000	0.000	0.000
324	A	336	ARG	1	0.918	0.948	32.775	8.094	8.094	0.000	0.000	0.000	0.000
325	A	337	ALA	0	0.000	-0.010	29.212	-0.240	-0.240	0.000	0.000	0.000	0.000
326	A	338	GLU	-1	-0.935	-0.966	29.987	-8.439	-8.439	0.000	0.000	0.000	0.000
327	A	339	ALA	0	0.015	0.008	32.380	-0.085	-0.085	0.000	0.000	0.000	0.000
328	A	340	ASN	0	0.022	0.014	28.238	-0.065	-0.065	0.000	0.000	0.000	0.000
329	A	341	SER	0	-0.056	-0.031	27.875	-0.210	-0.210	0.000	0.000	0.000	0.000
330	A	342	LEU	0	-0.029	-0.037	28.937	-0.126	-0.126	0.000	0.000	0.000	0.000
331	A	343	ALA	0	0.002	0.005	30.102	0.003	0.003	0.000	0.000	0.000	0.000
332	A	344	THR	0	-0.022	-0.009	24.811	-0.264	-0.264	0.000	0.000	0.000	0.000
333	A	345	TYR	0	-0.075	-0.039	27.450	-0.165	-0.165	0.000	0.000	0.000	0.000
334	A	346	GLY	0	0.038	0.037	29.759	0.151	0.151	0.000	0.000	0.000	0.000
335	A	347	LYS	1	0.868	0.931	32.272	8.896	8.896	0.000	0.000	0.000	0.000
336	A	348	TYR	0	-0.047	-0.046	33.678	0.195	0.195	0.000	0.000	0.000	0.000
337	A	349	LYS	1	0.915	0.955	35.502	7.279	7.279	0.000	0.000	0.000	0.000
338	A	350	GLY	0	0.032	0.011	39.080	-0.028	-0.028	0.000	0.000	0.000	0.000
339	A	351	GLY	0	0.006	0.000	40.023	0.181	0.181	0.000	0.000	0.000	0.000
340	A	352	ALA	0	-0.055	-0.012	37.262	0.117	0.117	0.000	0.000	0.000	0.000
341	A	353	GLY	0	-0.006	-0.013	38.023	-0.182	-0.182	0.000	0.000	0.000	0.000
342	A	354	GLY	-1	-0.934	-0.969	39.390	-7.400	-7.400	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:LEU)