FMO DATABASE

FMODB ID: 3M8ML

Calculation Name: 3L9C-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3L9C

Chain ID: B

ChEMBL ID:

UniProt ID: Q8DUW4

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	223
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2890836.687959
FMO2-HF: Nuclear repulsion	2800506.747915
FMO2-HF: Total energy	-90329.940044
FMO2-MP2: Total energy	-90591.81764

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

Summations of interaction energy for fragment #1(A:1: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.
-399.815	-393.022	39.606	-19.326	-27.076	-0.157

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.780 / q_NPA : 0.897

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	3	ILE	0	0.029	0.002	3.849	-2.033	-0.156	-0.003	-0.742	-1.132	0.002
187	A	187	LEU	0	0.007	0.020	2.688	-7.365	-5.996	0.769	-0.728	-1.410	-0.008
188	A	188	ALA	0	0.005	0.008	3.152	-4.215	-2.857	0.204	-0.614	-0.948	-0.007
189	A	189	ALA	0	0.031	0.017	2.535	-0.222	-0.349	3.255	-1.000	-2.128	0.001
190	A	190	ASP	-1	-0.731	-0.876	1.755	-124.624	-125.482	17.659	-9.018	-7.783	-0.102
191	A	191	LEU	0	-0.053	-0.010	3.831	5.634	5.764	0.008	-0.082	-0.055	0.000
195	A	195	SER	0	-0.014	-0.040	3.791	-11.817	-10.913	0.006	-0.278	-0.632	-0.001
196	A	196	TRP	0	-0.053	-0.032	2.288	-24.802	-22.609	4.543	-3.751	-2.985	-0.037
197	A	197	THR	0	0.022	-0.009	2.252	4.570	5.064	4.528	-1.257	-3.766	-0.001
198	A	198	PHE	0	-0.007	-0.003	3.937	1.997	2.178	0.003	-0.058	-0.127	0.000
215	A	215	MET	0	-0.018	-0.005	3.020	-2.497	-3.440	3.330	-0.479	-1.909	-0.004
216	A	216	ARG	1	0.805	0.891	4.110	21.954	22.129	0.000	-0.040	-0.136	0.000
218	A	218	ILE	0	0.001	-0.008	4.519	1.041	1.126	-0.001	-0.004	-0.080	0.000
219	A	219	LYS	1	0.823	0.879	2.595	54.304	53.987	5.306	-1.239	-3.749	0.000
220	A	220	GLU	-1	-0.838	-0.900	4.998	-21.719	-21.641	-0.001	-0.010	-0.068	0.000
222	A	222	LEU	0	-0.109	-0.058	3.893	1.124	1.318	0.000	-0.026	-0.168	0.000
4	A	4	VAL	0	0.012	0.018	5.443	2.708	2.708	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.004	-0.004	8.486	0.418	0.418	0.000	0.000	0.000	0.000
6	A	6	PRO	0	-0.037	0.001	11.261	0.961	0.961	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.032	-0.030	14.212	0.701	0.701	0.000	0.000	0.000	0.000
8	A	8	MET	0	-0.019	-0.015	16.018	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.025	0.008	20.641	0.385	0.385	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.012	-0.017	24.100	-0.126	-0.126	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.026	-0.008	27.165	0.284	0.284	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.057	0.025	28.239	-0.410	-0.410	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.915	-0.964	29.515	-9.499	-9.499	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.828	-0.914	25.511	-11.172	-11.172	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.034	0.018	24.762	-0.455	-0.455	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.014	-0.010	25.376	-0.516	-0.516	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.041	-0.023	25.778	-0.240	-0.240	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.027	0.007	19.924	-0.309	-0.309	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.764	-0.838	21.153	-13.557	-13.557	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.020	-0.003	17.584	-0.552	-0.552	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.063	-0.057	17.062	-0.978	-0.978	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.760	0.873	14.192	14.328	14.328	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.008	0.015	11.972	-1.373	-1.373	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.859	-0.928	10.618	-21.339	-21.339	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.041	-0.039	12.220	-1.044	-1.044	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.039	-0.019	7.971	0.566	0.566	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.830	-0.908	7.848	-36.028	-36.028	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.014	-0.005	7.823	2.204	2.204	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.008	0.006	10.845	-0.322	-0.322	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.828	-0.901	13.096	-19.752	-19.752	0.000	0.000	0.000	0.000
31	A	31	TRP	0	0.026	0.009	14.697	0.577	0.577	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.788	0.861	16.819	15.493	15.493	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.031	0.017	19.518	0.594	0.594	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.724	-0.835	21.293	-13.447	-13.447	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.005	-0.014	19.522	0.346	0.346	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.028	0.015	24.777	0.387	0.387	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.031	0.013	27.917	0.049	0.049	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.919	0.932	30.599	8.652	8.652	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.877	-0.929	31.618	-8.865	-8.865	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.894	-0.951	30.636	-9.389	-9.389	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.046	-0.010	26.315	-0.223	-0.223	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.036	0.001	28.248	-0.292	-0.292	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.053	-0.017	30.407	0.104	0.104	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.023	-0.021	26.099	0.024	0.024	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.011	0.006	26.108	-0.303	-0.303	0.000	0.000	0.000	0.000
46	A	46	PRO	0	-0.006	-0.002	26.308	-0.382	-0.382	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.063	0.027	27.346	-0.294	-0.294	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.037	-0.010	22.198	-0.301	-0.301	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.063	0.014	20.428	-0.734	-0.734	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.992	-0.989	23.077	-11.232	-11.232	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.726	0.844	21.911	12.049	12.049	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.017	-0.013	18.787	-0.692	-0.692	0.000	0.000	0.000	0.000
53	A	53	SER	0	0.006	0.013	18.879	-1.072	-1.072	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.021	-0.015	18.944	-0.064	-0.064	0.000	0.000	0.000	0.000
55	A	55	HIS	1	0.789	0.907	13.327	19.615	19.615	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.799	-0.866	10.453	-29.089	-29.089	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.037	-0.028	13.946	-0.603	-0.603	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.030	-0.012	10.633	-0.240	-0.240	0.000	0.000	0.000	0.000
59	A	59	PHE	0	-0.002	0.003	15.205	0.438	0.438	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.041	-0.056	16.053	-0.111	-0.111	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.014	0.010	19.099	0.446	0.446	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.734	0.845	16.641	16.119	16.119	0.000	0.000	0.000	0.000
63	A	63	THR	0	0.003	-0.049	21.609	0.581	0.581	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.909	-0.951	24.322	-10.387	-10.387	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.822	0.917	26.304	11.177	11.177	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.838	-0.922	21.286	-14.000	-14.000	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.020	-0.020	21.263	-0.702	-0.702	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.071	-0.047	21.479	-0.496	-0.496	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.063	-0.033	22.752	0.596	0.596	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.023	0.024	25.530	0.397	0.397	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.005	0.005	27.681	-0.270	-0.270	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.018	-0.011	27.631	0.227	0.227	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.012	-0.009	31.240	-0.081	-0.081	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.048	0.004	31.081	-0.278	-0.278	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.939	-0.960	31.400	-8.598	-8.598	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.843	-0.912	32.171	-9.271	-9.271	0.000	0.000	0.000	0.000
77	A	77	TYR	0	0.005	0.013	22.654	-0.311	-0.311	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.013	-0.005	27.557	-0.395	-0.395	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.049	-0.015	29.188	-0.120	-0.120	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.016	0.002	26.680	-0.147	-0.147	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.001	0.004	23.334	-0.297	-0.297	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.787	0.874	25.505	10.045	10.045	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.904	-0.950	27.868	-10.152	-10.152	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.006	-0.004	23.355	-0.102	-0.102	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.010	-0.007	24.206	-0.328	-0.328	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.022	-0.011	25.148	-0.073	-0.073	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.077	-0.042	28.199	0.197	0.197	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.032	-0.022	23.988	0.188	0.188	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.104	-0.030	22.501	-0.547	-0.547	0.000	0.000	0.000	0.000
90	A	90	PRO	0	-0.004	0.010	18.608	-0.533	-0.533	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.810	-0.907	14.882	-19.169	-19.169	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.084	-0.070	10.947	-0.894	-0.894	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.033	0.022	15.818	0.500	0.500	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.804	-0.855	16.306	-17.943	-17.943	0.000	0.000	0.000	0.000
95	A	95	PHE	0	0.029	0.011	18.002	0.803	0.803	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.657	-0.764	20.269	-13.534	-13.534	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.026	-0.028	21.250	0.767	0.767	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.007	-0.019	21.549	0.565	0.565	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.088	-0.080	25.037	0.646	0.646	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.010	-0.013	25.416	0.392	0.392	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.874	0.930	26.682	11.179	11.179	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.974	-0.980	27.564	-9.807	-9.807	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.025	-0.012	28.602	0.329	0.329	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.025	0.023	23.148	-0.262	-0.262	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.902	-0.960	26.917	-10.885	-10.885	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.867	-0.933	29.497	-9.527	-9.527	0.000	0.000	0.000	0.000
107	A	107	MET	0	-0.058	-0.017	24.444	0.210	0.210	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.067	-0.025	25.487	-0.365	-0.365	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.880	-0.938	26.157	-11.057	-11.057	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.064	-0.028	22.070	-0.248	-0.248	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.014	-0.009	19.827	-0.385	-0.385	0.000	0.000	0.000	0.000
112	A	112	ASN	0	-0.033	-0.040	16.961	-0.327	-0.327	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.019	0.014	16.844	-0.766	-0.766	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.027	-0.025	12.128	-1.012	-1.012	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.009	0.018	15.646	0.886	0.886	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.070	-0.068	16.341	-0.813	-0.813	0.000	0.000	0.000	0.000
117	A	117	TYR	0	0.031	0.010	17.067	0.868	0.868	0.000	0.000	0.000	0.000
118	A	118	HIS	0	-0.058	-0.029	14.831	-1.887	-1.887	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.060	0.040	18.376	0.892	0.892	0.000	0.000	0.000	0.000
120	A	120	PHE	0	0.029	-0.019	16.918	-0.774	-0.774	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.963	-0.972	20.099	-11.055	-11.055	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.942	-0.982	21.539	-10.967	-10.967	0.000	0.000	0.000	0.000
123	A	123	THR	0	0.000	-0.009	18.366	-1.010	-1.010	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.012	0.027	20.359	0.291	0.291	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.868	-0.949	22.855	-11.335	-11.335	0.000	0.000	0.000	0.000
126	A	126	ASN	0	-0.086	-0.055	25.049	-0.400	-0.400	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.027	0.023	17.401	-0.316	-0.316	0.000	0.000	0.000	0.000
128	A	128	MET	0	0.013	-0.003	20.525	-0.516	-0.516	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.885	-0.923	22.045	-11.458	-11.458	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.006	0.016	19.100	-0.150	-0.150	0.000	0.000	0.000	0.000
131	A	131	PHE	0	0.008	-0.008	13.598	-0.545	-0.545	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.057	-0.022	18.637	-0.390	-0.390	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.801	-0.881	21.551	-11.922	-11.922	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.012	0.003	17.837	0.051	0.051	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.022	-0.016	17.554	-0.990	-0.990	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.063	-0.031	18.830	0.023	0.023	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.021	-0.006	21.307	0.474	0.474	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.053	-0.009	18.675	0.074	0.074	0.000	0.000	0.000	0.000
139	A	139	PRO	0	0.034	0.037	15.980	0.043	0.043	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.899	0.969	9.560	25.277	25.277	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.052	-0.041	10.200	-2.369	-2.369	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.019	0.028	12.676	1.546	1.546	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.804	0.906	11.935	19.271	19.271	0.000	0.000	0.000	0.000
144	A	144	ILE	0	0.024	0.015	12.763	1.579	1.579	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.016	-0.009	13.107	-1.502	-1.502	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.018	0.008	14.444	1.104	1.104	0.000	0.000	0.000	0.000
147	A	147	MET	0	0.026	0.027	15.275	-1.136	-1.136	0.000	0.000	0.000	0.000
148	A	148	PRO	0	-0.086	-0.020	15.317	0.471	0.471	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.865	0.909	18.146	11.592	11.592	0.000	0.000	0.000	0.000
150	A	150	ASN	0	-0.053	-0.025	20.539	0.067	0.067	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.864	-0.956	17.623	-13.297	-13.297	0.000	0.000	0.000	0.000
152	A	152	GLN	0	-0.088	-0.049	17.291	-0.518	-0.518	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.736	-0.863	18.372	-13.845	-13.845	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.060	-0.031	12.343	-0.979	-0.979	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.020	-0.016	13.709	-1.355	-1.355	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.832	-0.901	15.641	-15.038	-15.038	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.008	0.018	11.300	-0.463	-0.463	0.000	0.000	0.000	0.000
158	A	158	MET	0	-0.056	-0.011	9.983	-1.210	-1.210	0.000	0.000	0.000	0.000
159	A	159	ASN	0	0.024	0.001	12.712	-1.660	-1.660	0.000	0.000	0.000	0.000
160	A	160	TYR	0	-0.001	0.003	15.478	0.124	0.124	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.002	0.006	9.520	-0.165	-0.165	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.895	0.957	8.675	27.796	27.796	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.009	0.016	12.724	0.259	0.259	0.000	0.000	0.000	0.000
164	A	164	PHE	0	-0.012	-0.008	15.374	0.445	0.445	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.883	0.959	8.559	31.695	31.695	0.000	0.000	0.000	0.000
166	A	166	THR	0	-0.101	-0.071	12.665	-0.521	-0.521	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.054	-0.028	14.906	0.850	0.850	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.038	-0.020	15.747	1.621	1.621	0.000	0.000	0.000	0.000
169	A	169	PRO	0	0.013	0.015	12.742	-1.325	-1.325	0.000	0.000	0.000	0.000
170	A	170	ASN	0	-0.037	-0.046	11.916	-2.671	-2.671	0.000	0.000	0.000	0.000
171	A	171	GLN	0	-0.019	0.004	13.586	1.132	1.132	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.872	-0.907	7.433	-40.041	-40.041	0.000	0.000	0.000	0.000
173	A	173	TYR	0	0.037	-0.005	9.112	2.619	2.619	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.036	-0.015	6.500	-4.833	-4.833	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.012	-0.029	8.267	2.346	2.346	0.000	0.000	0.000	0.000
176	A	176	MET	0	-0.053	-0.024	8.425	-2.393	-2.393	0.000	0.000	0.000	0.000
177	A	177	SER	0	0.064	0.048	10.107	1.819	1.819	0.000	0.000	0.000	0.000
178	A	178	MET	0	-0.002	0.006	11.176	-1.130	-1.130	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.054	0.011	13.381	0.721	0.721	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.986	0.985	13.083	12.325	12.325	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.041	-0.005	13.744	-0.526	-0.526	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.086	0.048	12.402	-0.257	-0.257	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.766	0.871	9.233	15.779	15.779	0.000	0.000	0.000	0.000
184	A	184	ILE	0	0.025	0.009	7.532	-1.957	-1.957	0.000	0.000	0.000	0.000
185	A	185	SER	0	0.019	-0.007	7.147	-2.193	-2.193	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.840	0.918	4.846	20.110	20.110	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.027	-0.025	7.049	3.039	3.039	0.000	0.000	0.000	0.000
193	A	193	GLY	0	-0.014	-0.003	6.705	3.046	3.046	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.015	0.002	5.549	4.155	4.155	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.025	-0.007	6.216	0.388	0.388	0.000	0.000	0.000	0.000
200	A	200	SER	0	0.005	-0.008	8.019	1.194	1.194	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.007	-0.001	11.683	-0.331	-0.331	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.813	-0.887	13.676	-14.044	-14.044	0.000	0.000	0.000	0.000
203	A	203	GLN	0	-0.037	-0.027	14.731	-0.050	-0.050	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.790	-0.892	14.374	-16.653	-16.653	0.000	0.000	0.000	0.000
205	A	205	SER	0	-0.015	-0.014	14.959	0.639	0.639	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.021	-0.002	16.068	-0.327	-0.327	0.000	0.000	0.000	0.000
207	A	207	PRO	0	0.010	0.006	17.117	0.115	0.115	0.000	0.000	0.000	0.000
208	A	208	GLY	0	-0.022	-0.011	14.989	-0.056	-0.056	0.000	0.000	0.000	0.000
209	A	209	GLN	0	0.002	0.004	10.316	-1.920	-1.920	0.000	0.000	0.000	0.000
210	A	210	ILE	0	0.013	0.019	6.240	0.725	0.725	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.013	-0.001	9.412	-0.808	-0.808	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.040	0.017	7.876	-1.727	-1.727	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.007	0.002	8.101	-1.498	-1.498	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.862	-0.915	8.883	-19.683	-19.683	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.789	0.876	6.255	20.663	20.663	0.000	0.000	0.000	0.000
221	A	221	VAL	0	-0.083	-0.035	7.866	1.738	1.738	0.000	0.000	0.000	0.000
223	A	223	ASP	-2	-1.817	-1.859	6.223	-65.946	-65.946	0.000	0.000	0.000	0.000

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