FMO DATABASE

FMODB ID: 8QMGY

Calculation Name: 4IJC-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4IJC

Chain ID: A

ChEMBL ID:

UniProt ID: P38115

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	330
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5384899.694912
FMO2-HF: Nuclear repulsion	5255150.866289
FMO2-HF: Total energy	-129748.828623
FMO2-MP2: Total energy	-130132.993797

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:15:MET)

Summations of interaction energy for fragment #1(A:15:MET)

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.
-42.432	-40.416	0.05	-1.003	-1.064	-0.003

Interaction energy analysis for fragmet #1(A:15:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.864 / q_NPA : 0.924

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	17	HIS	1	0.843	0.917	3.852	37.371	38.690	-0.016	-0.690	-0.613	0.000
5	A	19	LYS	1	0.812	0.875	2.545	65.296	65.822	0.067	-0.225	-0.368	-0.002
283	A	297	GLU	-1	-0.862	-0.899	4.206	-67.884	-67.713	-0.001	-0.088	-0.083	-0.001
4	A	18	PRO	0	0.031	0.018	6.874	1.148	1.148	0.000	0.000	0.000	0.000
6	A	20	THR	0	0.011	-0.008	8.559	2.809	2.809	0.000	0.000	0.000	0.000
7	A	21	THR	0	0.014	0.006	10.643	1.200	1.200	0.000	0.000	0.000	0.000
8	A	22	GLU	-1	-0.818	-0.884	8.712	-33.954	-33.954	0.000	0.000	0.000	0.000
9	A	23	ILE	0	-0.027	0.002	12.486	1.022	1.022	0.000	0.000	0.000	0.000
10	A	24	TYR	0	-0.011	-0.006	15.031	1.015	1.015	0.000	0.000	0.000	0.000
11	A	25	PHE	0	-0.020	-0.001	18.696	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	26	SER	0	-0.016	-0.018	22.060	0.056	0.056	0.000	0.000	0.000	0.000
13	A	27	LEU	0	0.012	0.010	25.574	0.059	0.059	0.000	0.000	0.000	0.000
14	A	28	ASN	0	-0.037	-0.026	28.550	0.107	0.107	0.000	0.000	0.000	0.000
15	A	29	ASN	0	0.021	-0.005	31.463	-0.058	-0.058	0.000	0.000	0.000	0.000
16	A	30	GLY	0	-0.018	-0.005	29.900	0.127	0.127	0.000	0.000	0.000	0.000
17	A	31	VAL	0	-0.022	0.004	27.312	-0.396	-0.396	0.000	0.000	0.000	0.000
18	A	32	ARG	1	0.934	0.959	21.924	13.353	13.353	0.000	0.000	0.000	0.000
19	A	33	ILE	0	0.024	0.017	22.460	0.150	0.150	0.000	0.000	0.000	0.000
20	A	34	PRO	0	-0.015	-0.005	17.666	-0.437	-0.437	0.000	0.000	0.000	0.000
21	A	35	ALA	0	-0.002	0.000	16.825	0.486	0.486	0.000	0.000	0.000	0.000
22	A	36	LEU	0	0.001	0.002	13.497	0.434	0.434	0.000	0.000	0.000	0.000
23	A	37	GLY	0	0.019	0.009	17.169	-0.045	-0.045	0.000	0.000	0.000	0.000
24	A	38	LEU	0	-0.051	-0.028	19.067	-0.291	-0.291	0.000	0.000	0.000	0.000
25	A	39	GLY	0	0.037	0.028	20.616	0.604	0.604	0.000	0.000	0.000	0.000
26	A	40	THR	0	-0.046	-0.072	23.955	0.014	0.014	0.000	0.000	0.000	0.000
27	A	41	ALA	0	0.029	0.029	26.539	0.382	0.382	0.000	0.000	0.000	0.000
28	A	42	ASN	0	-0.038	-0.033	25.777	-0.260	-0.260	0.000	0.000	0.000	0.000
29	A	43	PRO	0	0.027	0.008	29.266	0.192	0.192	0.000	0.000	0.000	0.000
30	A	44	HIS	0	0.074	0.049	32.307	-0.184	-0.184	0.000	0.000	0.000	0.000
31	A	45	GLU	-1	-0.885	-0.955	33.997	-8.924	-8.924	0.000	0.000	0.000	0.000
32	A	46	LYS	1	0.776	0.862	28.368	10.653	10.653	0.000	0.000	0.000	0.000
33	A	47	LEU	0	0.010	0.030	29.800	-0.424	-0.424	0.000	0.000	0.000	0.000
34	A	48	ALA	0	0.071	0.045	30.206	-0.306	-0.306	0.000	0.000	0.000	0.000
35	A	49	GLU	-1	-0.839	-0.903	26.522	-11.402	-11.402	0.000	0.000	0.000	0.000
36	A	50	THR	0	0.007	-0.023	25.548	-0.690	-0.690	0.000	0.000	0.000	0.000
37	A	51	LYS	1	0.790	0.897	24.856	9.977	9.977	0.000	0.000	0.000	0.000
38	A	52	GLN	0	-0.044	-0.050	22.370	-0.838	-0.838	0.000	0.000	0.000	0.000
39	A	53	ALA	0	-0.017	0.007	20.735	-0.715	-0.715	0.000	0.000	0.000	0.000
40	A	54	VAL	0	0.066	0.021	19.902	-0.885	-0.885	0.000	0.000	0.000	0.000
41	A	55	LYS	1	0.853	0.919	20.399	11.816	11.816	0.000	0.000	0.000	0.000
42	A	56	ALA	0	-0.031	-0.010	17.202	-0.623	-0.623	0.000	0.000	0.000	0.000
43	A	57	ALA	0	0.019	0.003	16.008	-1.185	-1.185	0.000	0.000	0.000	0.000
44	A	58	ILE	0	0.015	0.019	15.613	-1.157	-1.157	0.000	0.000	0.000	0.000
45	A	59	LYS	1	0.823	0.918	16.208	14.145	14.145	0.000	0.000	0.000	0.000
46	A	60	ALA	0	-0.033	0.000	11.889	-1.126	-1.126	0.000	0.000	0.000	0.000
47	A	61	GLY	0	-0.011	-0.004	11.527	-1.997	-1.997	0.000	0.000	0.000	0.000
48	A	62	TYR	0	-0.023	-0.026	13.496	0.732	0.732	0.000	0.000	0.000	0.000
49	A	63	ARG	1	0.880	0.933	15.811	17.963	17.963	0.000	0.000	0.000	0.000
50	A	64	HIS	0	0.014	0.031	18.785	1.292	1.292	0.000	0.000	0.000	0.000
51	A	65	ILE	0	-0.041	-0.012	20.434	-0.607	-0.607	0.000	0.000	0.000	0.000
52	A	66	ASP	-1	-0.754	-0.853	23.176	-10.969	-10.969	0.000	0.000	0.000	0.000
53	A	67	THR	0	-0.014	0.005	25.825	0.030	0.030	0.000	0.000	0.000	0.000
54	A	68	ALA	0	0.010	-0.005	29.098	0.061	0.061	0.000	0.000	0.000	0.000
55	A	69	TRP	0	0.034	0.037	32.886	-0.050	-0.050	0.000	0.000	0.000	0.000
56	A	70	ALA	0	0.022	0.010	36.069	0.120	0.120	0.000	0.000	0.000	0.000
57	A	71	TYR	0	-0.052	-0.020	29.307	-0.024	-0.024	0.000	0.000	0.000	0.000
58	A	72	GLU	-1	-0.910	-0.952	33.681	-8.309	-8.309	0.000	0.000	0.000	0.000
59	A	73	THR	0	-0.035	-0.041	29.568	0.038	0.038	0.000	0.000	0.000	0.000
60	A	74	GLU	-1	-0.755	-0.840	30.872	-9.430	-9.430	0.000	0.000	0.000	0.000
61	A	75	PRO	0	0.074	0.035	31.689	-0.181	-0.181	0.000	0.000	0.000	0.000
62	A	76	PHE	0	0.011	0.006	29.544	-0.145	-0.145	0.000	0.000	0.000	0.000
63	A	77	VAL	0	-0.037	-0.019	26.254	-0.466	-0.466	0.000	0.000	0.000	0.000
64	A	78	GLY	0	0.081	0.041	27.675	-0.314	-0.314	0.000	0.000	0.000	0.000
65	A	79	GLU	-1	-0.878	-0.925	29.901	-9.950	-9.950	0.000	0.000	0.000	0.000
66	A	80	ALA	0	-0.057	-0.037	24.771	-0.152	-0.152	0.000	0.000	0.000	0.000
67	A	81	ILE	0	0.019	0.005	25.080	-0.426	-0.426	0.000	0.000	0.000	0.000
68	A	82	LYS	1	0.861	0.921	26.491	9.379	9.379	0.000	0.000	0.000	0.000
69	A	83	GLU	-1	-0.778	-0.879	27.001	-11.100	-11.100	0.000	0.000	0.000	0.000
70	A	84	LEU	0	-0.067	-0.029	21.392	-0.334	-0.334	0.000	0.000	0.000	0.000
71	A	85	LEU	0	-0.016	0.006	24.896	-0.198	-0.198	0.000	0.000	0.000	0.000
72	A	86	GLU	-1	-0.870	-0.924	27.416	-9.510	-9.510	0.000	0.000	0.000	0.000
73	A	87	ASP	-1	-0.833	-0.882	24.033	-13.039	-13.039	0.000	0.000	0.000	0.000
74	A	88	GLY	0	0.009	0.013	25.477	-0.201	-0.201	0.000	0.000	0.000	0.000
75	A	89	SER	0	-0.118	-0.096	20.409	-0.688	-0.688	0.000	0.000	0.000	0.000
76	A	90	ILE	0	-0.097	-0.044	19.715	-0.911	-0.911	0.000	0.000	0.000	0.000
77	A	91	LYS	1	0.968	0.994	22.651	12.646	12.646	0.000	0.000	0.000	0.000
78	A	92	ARG	1	0.805	0.865	24.786	10.650	10.650	0.000	0.000	0.000	0.000
79	A	93	GLU	-1	-0.870	-0.949	25.794	-11.369	-11.369	0.000	0.000	0.000	0.000
80	A	94	ASP	-1	-0.899	-0.939	20.940	-14.130	-14.130	0.000	0.000	0.000	0.000
81	A	95	LEU	0	-0.073	-0.041	21.008	-0.811	-0.811	0.000	0.000	0.000	0.000
82	A	96	PHE	0	0.027	0.009	22.745	0.442	0.442	0.000	0.000	0.000	0.000
83	A	97	ILE	0	-0.021	-0.030	24.118	-0.395	-0.395	0.000	0.000	0.000	0.000
84	A	98	THR	0	0.040	0.008	25.886	0.446	0.446	0.000	0.000	0.000	0.000
85	A	99	THR	0	-0.005	-0.029	28.353	-0.074	-0.074	0.000	0.000	0.000	0.000
86	A	100	LYS	1	0.789	0.862	28.817	10.654	10.654	0.000	0.000	0.000	0.000
87	A	101	VAL	0	0.055	0.033	34.459	0.052	0.052	0.000	0.000	0.000	0.000
88	A	102	TRP	0	-0.054	-0.044	36.428	-0.181	-0.181	0.000	0.000	0.000	0.000
89	A	103	PRO	0	0.060	0.024	39.789	0.150	0.150	0.000	0.000	0.000	0.000
90	A	104	VAL	0	-0.003	0.022	42.924	0.159	0.159	0.000	0.000	0.000	0.000
91	A	105	LEU	0	-0.037	-0.026	42.605	0.183	0.183	0.000	0.000	0.000	0.000
92	A	106	TRP	0	0.014	0.011	43.918	-0.122	-0.122	0.000	0.000	0.000	0.000
93	A	107	ASP	-1	-0.750	-0.839	44.961	-6.614	-6.614	0.000	0.000	0.000	0.000
94	A	108	GLU	-1	-0.838	-0.916	46.045	-6.455	-6.455	0.000	0.000	0.000	0.000
95	A	109	VAL	0	0.012	0.005	40.711	-0.150	-0.150	0.000	0.000	0.000	0.000
96	A	110	ASP	-1	-0.831	-0.903	41.788	-7.302	-7.302	0.000	0.000	0.000	0.000
97	A	111	ARG	1	0.793	0.880	42.938	6.717	6.717	0.000	0.000	0.000	0.000
98	A	112	SER	0	-0.021	-0.008	39.990	-0.171	-0.171	0.000	0.000	0.000	0.000
99	A	113	LEU	0	0.040	0.016	36.795	-0.208	-0.208	0.000	0.000	0.000	0.000
100	A	114	ASN	0	0.047	0.020	38.495	-0.304	-0.304	0.000	0.000	0.000	0.000
101	A	115	GLU	-1	-0.832	-0.869	40.375	-7.334	-7.334	0.000	0.000	0.000	0.000
102	A	116	SER	0	0.014	-0.029	35.059	-0.033	-0.033	0.000	0.000	0.000	0.000
103	A	117	LEU	0	-0.060	-0.011	34.712	-0.269	-0.269	0.000	0.000	0.000	0.000
104	A	118	LYS	1	0.949	0.975	36.147	7.232	7.232	0.000	0.000	0.000	0.000
105	A	119	ALA	0	-0.058	-0.024	35.745	-0.023	-0.023	0.000	0.000	0.000	0.000
106	A	120	LEU	0	-0.036	-0.034	29.849	-0.239	-0.239	0.000	0.000	0.000	0.000
107	A	121	GLY	0	-0.015	0.008	32.239	-0.247	-0.247	0.000	0.000	0.000	0.000
108	A	122	LEU	0	-0.077	-0.040	29.585	-0.219	-0.219	0.000	0.000	0.000	0.000
109	A	123	GLU	-1	-0.886	-0.948	33.966	-8.139	-8.139	0.000	0.000	0.000	0.000
110	A	124	TYR	0	-0.045	-0.025	29.065	0.206	0.206	0.000	0.000	0.000	0.000
111	A	125	VAL	0	0.006	0.015	30.971	-0.334	-0.334	0.000	0.000	0.000	0.000
112	A	126	ASP	-1	-0.789	-0.874	27.739	-11.067	-11.067	0.000	0.000	0.000	0.000
113	A	127	LEU	0	-0.021	-0.015	27.908	0.221	0.221	0.000	0.000	0.000	0.000
114	A	128	LEU	0	0.024	0.021	30.581	-0.056	-0.056	0.000	0.000	0.000	0.000
115	A	129	LEU	0	-0.058	-0.029	30.044	0.072	0.072	0.000	0.000	0.000	0.000
116	A	130	GLN	0	0.025	-0.001	34.452	0.122	0.122	0.000	0.000	0.000	0.000
117	A	131	HIS	0	-0.044	-0.036	33.193	-0.156	-0.156	0.000	0.000	0.000	0.000
118	A	132	TRP	0	0.071	0.029	35.839	-0.134	-0.134	0.000	0.000	0.000	0.000
119	A	133	PRO	0	-0.039	0.013	38.574	0.142	0.142	0.000	0.000	0.000	0.000
120	A	134	LEU	0	-0.029	-0.023	41.188	0.157	0.157	0.000	0.000	0.000	0.000
121	A	135	CYS	0	-0.008	0.023	43.767	-0.063	-0.063	0.000	0.000	0.000	0.000
122	A	136	PHE	0	-0.036	-0.030	42.270	0.049	0.049	0.000	0.000	0.000	0.000
123	A	137	GLU	-1	-0.801	-0.912	47.464	-6.006	-6.006	0.000	0.000	0.000	0.000
124	A	138	LYS	1	0.799	0.895	48.727	6.420	6.420	0.000	0.000	0.000	0.000
125	A	139	ILE	0	-0.021	-0.010	50.279	0.144	0.144	0.000	0.000	0.000	0.000
126	A	140	LYS	1	0.948	0.969	50.079	5.597	5.597	0.000	0.000	0.000	0.000
127	A	141	ASP	-1	-0.830	-0.931	48.819	-6.386	-6.386	0.000	0.000	0.000	0.000
128	A	142	PRO	0	-0.062	-0.033	48.805	-0.125	-0.125	0.000	0.000	0.000	0.000
129	A	143	LYS	1	0.900	0.961	46.274	6.408	6.408	0.000	0.000	0.000	0.000
130	A	144	GLY	0	0.009	0.019	44.842	-0.154	-0.154	0.000	0.000	0.000	0.000
131	A	145	ILE	0	0.008	0.006	39.043	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	146	SER	0	-0.041	-0.041	43.056	0.169	0.169	0.000	0.000	0.000	0.000
133	A	147	GLY	0	-0.002	0.002	45.093	0.132	0.132	0.000	0.000	0.000	0.000
134	A	148	LEU	0	-0.018	-0.004	46.200	0.198	0.198	0.000	0.000	0.000	0.000
135	A	149	VAL	0	-0.001	-0.008	45.699	-0.173	-0.173	0.000	0.000	0.000	0.000
136	A	150	LYS	1	0.916	0.964	36.559	8.510	8.510	0.000	0.000	0.000	0.000
137	A	151	THR	0	0.031	0.006	41.278	-0.096	-0.096	0.000	0.000	0.000	0.000
138	A	152	PRO	0	-0.029	0.013	44.129	0.034	0.034	0.000	0.000	0.000	0.000
139	A	153	VAL	0	-0.002	-0.012	47.321	-0.057	-0.057	0.000	0.000	0.000	0.000
140	A	154	ASP	-1	-0.801	-0.909	49.970	-5.918	-5.918	0.000	0.000	0.000	0.000
141	A	155	ASP	-1	-0.930	-0.971	53.297	-5.617	-5.617	0.000	0.000	0.000	0.000
142	A	156	SER	0	-0.077	-0.032	55.500	0.051	0.051	0.000	0.000	0.000	0.000
143	A	157	GLY	0	-0.039	-0.010	51.255	-0.040	-0.040	0.000	0.000	0.000	0.000
144	A	158	LYS	1	0.904	0.946	49.687	5.755	5.755	0.000	0.000	0.000	0.000
145	A	159	THR	0	0.011	0.006	45.763	0.013	0.013	0.000	0.000	0.000	0.000
146	A	160	MET	0	-0.035	0.000	48.611	0.084	0.084	0.000	0.000	0.000	0.000
147	A	161	TYR	0	-0.008	-0.043	45.236	-0.048	-0.048	0.000	0.000	0.000	0.000
148	A	162	ALA	0	-0.053	-0.022	49.365	0.126	0.126	0.000	0.000	0.000	0.000
149	A	163	ALA	0	0.007	-0.005	51.291	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	164	ASP	-1	-0.973	-0.980	54.208	-5.745	-5.745	0.000	0.000	0.000	0.000
151	A	165	GLY	0	-0.012	-0.010	50.127	-0.055	-0.055	0.000	0.000	0.000	0.000
152	A	166	ASP	-1	-0.772	-0.845	48.415	-6.653	-6.653	0.000	0.000	0.000	0.000
153	A	167	TYR	0	0.042	0.000	43.241	-0.100	-0.100	0.000	0.000	0.000	0.000
154	A	168	LEU	0	-0.027	-0.009	43.188	-0.205	-0.205	0.000	0.000	0.000	0.000
155	A	169	GLU	-1	-0.872	-0.930	45.370	-6.614	-6.614	0.000	0.000	0.000	0.000
156	A	170	THR	0	-0.025	-0.035	41.184	-0.070	-0.070	0.000	0.000	0.000	0.000
157	A	171	TYR	0	0.009	-0.033	37.503	-0.191	-0.191	0.000	0.000	0.000	0.000
158	A	172	LYS	1	0.894	0.946	42.074	6.571	6.571	0.000	0.000	0.000	0.000
159	A	173	GLN	0	-0.099	-0.065	44.316	-0.041	-0.041	0.000	0.000	0.000	0.000
160	A	174	LEU	0	0.006	0.001	37.673	-0.048	-0.048	0.000	0.000	0.000	0.000
161	A	175	GLU	-1	-0.732	-0.859	40.550	-7.400	-7.400	0.000	0.000	0.000	0.000
162	A	176	LYS	1	0.870	0.937	42.186	6.575	6.575	0.000	0.000	0.000	0.000
163	A	177	ILE	0	0.015	0.007	39.397	0.026	0.026	0.000	0.000	0.000	0.000
164	A	178	TYR	0	-0.024	-0.001	35.174	-0.222	-0.222	0.000	0.000	0.000	0.000
165	A	179	LEU	0	-0.054	-0.024	39.760	-0.054	-0.054	0.000	0.000	0.000	0.000
166	A	180	ASP	-1	-0.822	-0.894	42.665	-6.823	-6.823	0.000	0.000	0.000	0.000
167	A	181	PRO	0	-0.039	-0.025	42.729	-0.145	-0.145	0.000	0.000	0.000	0.000
168	A	182	ASN	0	-0.099	-0.059	43.157	-0.067	-0.067	0.000	0.000	0.000	0.000
169	A	183	ASP	-1	-0.777	-0.854	40.891	-7.738	-7.738	0.000	0.000	0.000	0.000
170	A	184	HIS	0	-0.025	-0.006	37.789	-0.374	-0.374	0.000	0.000	0.000	0.000
171	A	185	ARG	1	0.773	0.846	36.631	7.276	7.276	0.000	0.000	0.000	0.000
172	A	186	VAL	0	0.002	0.010	34.326	-0.245	-0.245	0.000	0.000	0.000	0.000
173	A	187	ARG	1	0.811	0.903	30.569	9.485	9.485	0.000	0.000	0.000	0.000
174	A	188	ALA	0	0.007	0.007	30.714	0.017	0.017	0.000	0.000	0.000	0.000
175	A	189	ILE	0	0.036	0.033	32.781	0.015	0.015	0.000	0.000	0.000	0.000
176	A	190	GLY	0	0.009	0.005	33.123	-0.182	-0.182	0.000	0.000	0.000	0.000
177	A	191	VAL	0	-0.015	0.007	33.844	0.232	0.232	0.000	0.000	0.000	0.000
178	A	192	SER	0	-0.031	-0.027	32.308	-0.425	-0.425	0.000	0.000	0.000	0.000
179	A	193	ASN	0	-0.002	0.001	33.627	0.090	0.090	0.000	0.000	0.000	0.000
180	A	194	PHE	0	0.052	0.022	35.497	0.289	0.289	0.000	0.000	0.000	0.000
181	A	195	SER	0	0.089	0.067	36.517	-0.248	-0.248	0.000	0.000	0.000	0.000
182	A	196	ILE	0	0.010	-0.014	37.097	-0.023	-0.023	0.000	0.000	0.000	0.000
183	A	197	GLU	-1	-0.875	-0.929	39.468	-7.113	-7.113	0.000	0.000	0.000	0.000
184	A	198	TYR	0	-0.032	-0.018	40.938	0.183	0.183	0.000	0.000	0.000	0.000
185	A	199	LEU	0	-0.023	-0.008	35.688	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	200	GLU	-1	-0.916	-0.964	40.120	-7.398	-7.398	0.000	0.000	0.000	0.000
187	A	201	ARG	1	0.700	0.795	43.072	6.821	6.821	0.000	0.000	0.000	0.000
188	A	202	LEU	0	-0.017	-0.007	39.245	0.100	0.100	0.000	0.000	0.000	0.000
189	A	203	ILE	0	-0.024	-0.030	38.871	0.058	0.058	0.000	0.000	0.000	0.000
190	A	204	LYS	1	0.911	0.963	43.066	6.635	6.635	0.000	0.000	0.000	0.000
191	A	205	GLU	-1	-0.822	-0.875	46.411	-6.384	-6.384	0.000	0.000	0.000	0.000
192	A	206	CYS	0	-0.093	-0.023	43.201	0.076	0.076	0.000	0.000	0.000	0.000
193	A	207	ARG	1	0.842	0.903	44.040	6.998	6.998	0.000	0.000	0.000	0.000
194	A	208	VAL	0	-0.016	-0.003	37.793	-0.094	-0.094	0.000	0.000	0.000	0.000
195	A	209	LYS	1	0.880	0.949	35.892	8.640	8.640	0.000	0.000	0.000	0.000
196	A	210	PRO	0	0.013	0.028	34.917	-0.158	-0.158	0.000	0.000	0.000	0.000
197	A	211	THR	0	-0.016	-0.047	30.331	-0.292	-0.292	0.000	0.000	0.000	0.000
198	A	212	VAL	0	-0.024	-0.019	27.489	-0.361	-0.361	0.000	0.000	0.000	0.000
199	A	213	ASN	0	0.033	0.009	30.580	0.389	0.389	0.000	0.000	0.000	0.000
200	A	214	GLN	0	-0.038	-0.042	27.754	-0.261	-0.261	0.000	0.000	0.000	0.000
201	A	215	VAL	0	0.019	0.026	29.024	0.423	0.423	0.000	0.000	0.000	0.000
202	A	216	GLU	-1	-0.698	-0.818	28.441	-10.762	-10.762	0.000	0.000	0.000	0.000
203	A	217	THR	0	-0.003	-0.003	25.831	0.069	0.069	0.000	0.000	0.000	0.000
204	A	218	HIS	0	-0.072	-0.058	23.942	-0.863	-0.863	0.000	0.000	0.000	0.000
205	A	219	PRO	0	0.025	0.009	22.043	0.380	0.380	0.000	0.000	0.000	0.000
206	A	220	HIS	1	0.839	0.916	25.181	10.976	10.976	0.000	0.000	0.000	0.000
207	A	221	LEU	0	-0.015	0.009	27.954	0.462	0.462	0.000	0.000	0.000	0.000
208	A	222	PRO	0	0.079	0.058	27.628	-0.257	-0.257	0.000	0.000	0.000	0.000
209	A	223	GLN	0	-0.016	-0.018	28.664	0.075	0.075	0.000	0.000	0.000	0.000
210	A	224	MET	0	0.026	0.025	28.962	-0.171	-0.171	0.000	0.000	0.000	0.000
211	A	225	GLU	-1	-0.857	-0.935	31.847	-8.845	-8.845	0.000	0.000	0.000	0.000
212	A	226	LEU	0	0.007	0.014	32.278	0.053	0.053	0.000	0.000	0.000	0.000
213	A	227	ARG	1	0.848	0.903	24.610	12.063	12.063	0.000	0.000	0.000	0.000
214	A	228	LYS	1	0.942	0.977	30.782	9.113	9.113	0.000	0.000	0.000	0.000
215	A	229	PHE	0	0.041	0.010	33.275	0.015	0.015	0.000	0.000	0.000	0.000
216	A	230	CYS	0	-0.035	-0.017	31.688	0.159	0.159	0.000	0.000	0.000	0.000
217	A	231	PHE	0	0.003	0.002	28.514	0.003	0.003	0.000	0.000	0.000	0.000
218	A	232	MET	0	-0.060	-0.023	31.698	0.047	0.047	0.000	0.000	0.000	0.000
219	A	233	HIS	0	-0.035	-0.017	34.835	0.427	0.427	0.000	0.000	0.000	0.000
220	A	234	ASP	-1	-0.890	-0.934	32.082	-9.664	-9.664	0.000	0.000	0.000	0.000
221	A	235	ILE	0	-0.037	0.000	31.857	0.055	0.055	0.000	0.000	0.000	0.000
222	A	236	LEU	0	0.002	0.007	24.991	-0.206	-0.206	0.000	0.000	0.000	0.000
223	A	237	LEU	0	0.036	0.014	27.012	0.261	0.261	0.000	0.000	0.000	0.000
224	A	238	THR	0	-0.029	-0.024	24.372	-0.577	-0.577	0.000	0.000	0.000	0.000
225	A	239	ALA	0	0.032	0.017	23.187	0.456	0.456	0.000	0.000	0.000	0.000
226	A	240	TYR	0	0.006	-0.023	23.771	-0.722	-0.722	0.000	0.000	0.000	0.000
227	A	241	SER	0	-0.036	-0.025	25.378	0.006	0.006	0.000	0.000	0.000	0.000
228	A	242	PRO	0	0.073	0.043	20.608	0.201	0.201	0.000	0.000	0.000	0.000
229	A	243	LEU	0	-0.019	-0.024	18.860	-0.213	-0.213	0.000	0.000	0.000	0.000
230	A	244	GLY	0	0.046	0.026	22.725	0.148	0.148	0.000	0.000	0.000	0.000
231	A	245	SER	0	0.014	0.010	26.252	0.332	0.332	0.000	0.000	0.000	0.000
232	A	246	HIS	0	0.048	0.011	26.876	-0.680	-0.680	0.000	0.000	0.000	0.000
233	A	247	GLY	0	0.030	0.013	27.646	0.120	0.120	0.000	0.000	0.000	0.000
234	A	248	ALA	0	-0.041	-0.006	22.713	-0.198	-0.198	0.000	0.000	0.000	0.000
235	A	249	PRO	0	0.003	0.006	24.278	-0.403	-0.403	0.000	0.000	0.000	0.000
236	A	250	ASN	0	0.062	-0.001	22.940	0.370	0.370	0.000	0.000	0.000	0.000
237	A	251	LEU	0	-0.033	-0.014	18.231	-0.332	-0.332	0.000	0.000	0.000	0.000
238	A	252	LYS	1	0.875	0.943	21.303	11.427	11.427	0.000	0.000	0.000	0.000
239	A	253	ILE	0	0.020	0.044	23.519	0.249	0.249	0.000	0.000	0.000	0.000
240	A	254	PRO	0	-0.004	-0.019	22.859	-0.729	-0.729	0.000	0.000	0.000	0.000
241	A	255	LEU	0	0.013	0.011	22.249	-0.515	-0.515	0.000	0.000	0.000	0.000
242	A	256	VAL	0	0.042	0.018	18.661	-0.708	-0.708	0.000	0.000	0.000	0.000
243	A	257	LYS	1	0.889	0.951	18.008	12.132	12.132	0.000	0.000	0.000	0.000
244	A	258	LYS	1	0.918	0.973	17.634	12.514	12.514	0.000	0.000	0.000	0.000
245	A	259	LEU	0	0.011	-0.004	17.106	-0.700	-0.700	0.000	0.000	0.000	0.000
246	A	260	ALA	0	-0.012	-0.003	13.795	-1.249	-1.249	0.000	0.000	0.000	0.000
247	A	261	GLU	-1	-0.928	-0.960	12.663	-19.022	-19.022	0.000	0.000	0.000	0.000
248	A	262	LYS	1	0.810	0.907	13.180	16.987	16.987	0.000	0.000	0.000	0.000
249	A	263	TYR	0	-0.100	-0.096	11.083	-0.685	-0.685	0.000	0.000	0.000	0.000
250	A	264	ASN	0	-0.058	-0.013	6.716	-1.025	-1.025	0.000	0.000	0.000	0.000
251	A	265	VAL	0	-0.036	-0.007	7.541	-4.612	-4.612	0.000	0.000	0.000	0.000
252	A	266	THR	0	0.001	-0.030	9.584	3.438	3.438	0.000	0.000	0.000	0.000
253	A	267	GLY	0	0.050	0.005	12.416	0.326	0.326	0.000	0.000	0.000	0.000
254	A	268	ASN	0	-0.023	-0.031	14.434	0.718	0.718	0.000	0.000	0.000	0.000
255	A	269	ASP	-1	-0.691	-0.818	10.230	-27.960	-27.960	0.000	0.000	0.000	0.000
256	A	270	LEU	0	-0.023	0.019	12.713	0.402	0.402	0.000	0.000	0.000	0.000
257	A	271	LEU	0	-0.036	-0.022	14.943	0.890	0.890	0.000	0.000	0.000	0.000
258	A	272	ILE	0	-0.006	0.005	14.255	0.986	0.986	0.000	0.000	0.000	0.000
259	A	273	SER	0	0.011	-0.025	13.189	-0.054	-0.054	0.000	0.000	0.000	0.000
260	A	274	TYR	0	-0.045	-0.034	15.534	0.412	0.412	0.000	0.000	0.000	0.000
261	A	275	HIS	0	-0.007	0.007	19.026	0.769	0.769	0.000	0.000	0.000	0.000
262	A	276	ILE	0	0.029	0.024	15.218	0.255	0.255	0.000	0.000	0.000	0.000
263	A	277	ARG	1	0.824	0.898	16.358	18.117	18.117	0.000	0.000	0.000	0.000
264	A	278	GLN	0	-0.063	-0.034	18.492	0.948	0.948	0.000	0.000	0.000	0.000
265	A	279	GLY	0	0.000	0.007	21.045	0.644	0.644	0.000	0.000	0.000	0.000
266	A	280	THR	0	-0.066	-0.015	21.842	0.704	0.704	0.000	0.000	0.000	0.000
267	A	281	ILE	0	0.035	0.021	20.956	-0.876	-0.876	0.000	0.000	0.000	0.000
268	A	282	VAL	0	-0.049	-0.019	18.089	0.455	0.455	0.000	0.000	0.000	0.000
269	A	283	ILE	0	0.021	0.017	19.901	-0.626	-0.626	0.000	0.000	0.000	0.000
270	A	284	PRO	0	-0.031	-0.010	17.418	0.651	0.651	0.000	0.000	0.000	0.000
271	A	285	ARG	1	0.912	0.964	20.707	11.822	11.822	0.000	0.000	0.000	0.000
272	A	286	SER	0	-0.064	-0.044	18.912	0.083	0.083	0.000	0.000	0.000	0.000
273	A	287	LEU	0	0.071	0.031	21.614	0.154	0.154	0.000	0.000	0.000	0.000
274	A	288	ASN	0	-0.024	0.007	18.526	-0.484	-0.484	0.000	0.000	0.000	0.000
275	A	289	PRO	0	0.118	0.058	18.018	-0.873	-0.873	0.000	0.000	0.000	0.000
276	A	290	VAL	0	0.048	0.029	14.841	-1.174	-1.174	0.000	0.000	0.000	0.000
277	A	291	ARG	1	0.939	0.985	13.618	14.662	14.662	0.000	0.000	0.000	0.000
278	A	292	ILE	0	-0.025	0.000	13.828	-1.230	-1.230	0.000	0.000	0.000	0.000
279	A	293	SER	0	-0.014	-0.030	11.891	-0.708	-0.708	0.000	0.000	0.000	0.000
280	A	294	SER	0	-0.055	-0.034	9.141	-2.135	-2.135	0.000	0.000	0.000	0.000
281	A	295	SER	0	-0.081	-0.031	9.164	-2.127	-2.127	0.000	0.000	0.000	0.000
282	A	296	ILE	0	0.031	0.012	7.125	1.694	1.694	0.000	0.000	0.000	0.000
284	A	298	PHE	0	0.009	-0.015	7.849	4.573	4.573	0.000	0.000	0.000	0.000
285	A	299	ALA	0	0.014	0.014	9.742	-1.354	-1.354	0.000	0.000	0.000	0.000
286	A	300	SER	0	-0.026	-0.008	12.049	2.397	2.397	0.000	0.000	0.000	0.000
287	A	301	LEU	0	-0.007	-0.005	13.965	0.734	0.734	0.000	0.000	0.000	0.000
288	A	302	THR	0	-0.001	-0.019	17.013	0.617	0.617	0.000	0.000	0.000	0.000
289	A	303	LYS	1	0.980	0.968	20.051	12.518	12.518	0.000	0.000	0.000	0.000
290	A	304	ASP	-1	-0.853	-0.911	23.535	-12.160	-12.160	0.000	0.000	0.000	0.000
291	A	305	GLU	-1	-0.691	-0.796	18.475	-17.174	-17.174	0.000	0.000	0.000	0.000
292	A	306	LEU	0	-0.015	-0.012	20.136	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	307	GLN	0	-0.043	-0.017	22.931	0.119	0.119	0.000	0.000	0.000	0.000
294	A	308	GLU	-1	-0.883	-0.948	24.084	-12.757	-12.757	0.000	0.000	0.000	0.000
295	A	309	LEU	0	-0.055	-0.045	19.886	0.200	0.200	0.000	0.000	0.000	0.000
296	A	310	ASN	0	0.034	0.022	24.596	0.115	0.115	0.000	0.000	0.000	0.000
297	A	311	ASP	-1	-0.820	-0.900	27.540	-9.918	-9.918	0.000	0.000	0.000	0.000
298	A	312	PHE	0	-0.096	-0.048	27.164	0.308	0.308	0.000	0.000	0.000	0.000
299	A	313	GLY	0	0.026	0.006	28.635	0.256	0.256	0.000	0.000	0.000	0.000
300	A	314	GLU	-1	-0.901	-0.971	29.859	-9.207	-9.207	0.000	0.000	0.000	0.000
301	A	315	LYS	1	0.890	0.960	32.568	9.610	9.610	0.000	0.000	0.000	0.000
302	A	316	TYR	0	-0.072	-0.024	31.323	0.254	0.254	0.000	0.000	0.000	0.000
303	A	317	PRO	0	0.046	0.050	32.050	-0.316	-0.316	0.000	0.000	0.000	0.000
304	A	318	VAL	0	-0.055	-0.038	31.424	0.297	0.297	0.000	0.000	0.000	0.000
305	A	319	ARG	1	0.884	0.960	31.492	8.592	8.592	0.000	0.000	0.000	0.000
306	A	320	PHE	0	-0.041	-0.053	28.602	0.158	0.158	0.000	0.000	0.000	0.000
307	A	321	ILE	0	-0.073	-0.043	30.587	0.056	0.056	0.000	0.000	0.000	0.000
308	A	322	ASP	-1	-0.745	-0.873	33.625	-8.146	-8.146	0.000	0.000	0.000	0.000
309	A	323	GLU	-1	-0.891	-0.939	36.570	-8.446	-8.446	0.000	0.000	0.000	0.000
310	A	324	PRO	0	0.026	0.003	39.461	0.059	0.059	0.000	0.000	0.000	0.000
311	A	325	PHE	0	0.012	0.015	37.735	0.144	0.144	0.000	0.000	0.000	0.000
312	A	326	ALA	0	0.002	0.012	39.657	0.080	0.080	0.000	0.000	0.000	0.000
313	A	327	ALA	0	0.011	0.000	41.754	0.018	0.018	0.000	0.000	0.000	0.000
314	A	328	ILE	0	-0.028	0.001	44.385	0.110	0.110	0.000	0.000	0.000	0.000
315	A	329	LEU	0	-0.027	-0.005	40.489	0.065	0.065	0.000	0.000	0.000	0.000
316	A	330	PRO	0	0.027	0.002	43.189	-0.087	-0.087	0.000	0.000	0.000	0.000
317	A	331	GLU	-1	-0.912	-0.952	37.946	-8.400	-8.400	0.000	0.000	0.000	0.000
318	A	332	PHE	0	-0.068	-0.040	35.698	-0.352	-0.352	0.000	0.000	0.000	0.000
319	A	333	THR	0	-0.016	-0.029	40.354	0.230	0.230	0.000	0.000	0.000	0.000
320	A	334	GLY	0	-0.052	-0.016	41.151	0.194	0.194	0.000	0.000	0.000	0.000
321	A	335	ASN	0	-0.028	-0.021	41.393	0.124	0.124	0.000	0.000	0.000	0.000
322	A	336	GLY	0	-0.014	0.002	37.243	-0.043	-0.043	0.000	0.000	0.000	0.000
323	A	337	PRO	0	-0.029	-0.011	33.750	0.014	0.014	0.000	0.000	0.000	0.000
324	A	338	ASN	0	0.059	0.022	35.867	0.208	0.208	0.000	0.000	0.000	0.000
325	A	339	LEU	0	0.041	-0.003	35.797	-0.245	-0.245	0.000	0.000	0.000	0.000
326	A	340	ASP	-1	-0.849	-0.907	36.549	-7.893	-7.893	0.000	0.000	0.000	0.000
327	A	341	ASN	0	-0.060	-0.032	34.415	0.038	0.038	0.000	0.000	0.000	0.000
328	A	342	LEU	0	-0.048	-0.048	30.716	-0.429	-0.429	0.000	0.000	0.000	0.000
329	A	343	LYS	1	0.811	0.911	32.695	7.875	7.875	0.000	0.000	0.000	0.000
330	A	344	TYR	-1	-0.928	-0.941	27.372	-10.401	-10.401	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:MET)