FMO DATABASE

FMODB ID: ZLQMN

Calculation Name: 1A8L-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1A8L

Chain ID: A

ChEMBL ID:

UniProt ID: Q51760

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	224
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2949484.163024
FMO2-HF: Nuclear repulsion	2858201.426159
FMO2-HF: Total energy	-91282.736864
FMO2-MP2: Total energy	-91545.859934

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.
-183.76	-182.65	5.447	0.612	-7.169	-0.075

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 : 0.779 / 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	LEU	0	0.003	0.028	3.394	11.287	7.021	0.224	6.219	-2.177	-0.009
5	A	5	SER	0	-0.038	-0.038	4.011	-4.829	-4.636	0.000	-0.046	-0.147	0.000
6	A	6	ASP	-1	-0.842	-0.938	4.106	-36.440	-36.207	0.001	-0.038	-0.196	0.000
9	A	9	LYS	1	0.873	0.929	4.690	43.042	43.124	-0.001	-0.001	-0.080	0.000
42	A	43	GLN	0	-0.052	-0.029	2.080	-2.085	-1.602	4.893	-2.734	-2.642	-0.036
46	A	47	GLU	-1	-0.768	-0.884	2.720	-91.008	-86.623	0.330	-2.788	-1.927	-0.030
4	A	4	ILE	0	0.002	0.020	5.409	8.280	8.280	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.054	-0.027	6.269	2.749	2.749	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.762	-0.865	8.335	-25.008	-25.008	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.875	0.949	9.693	21.635	21.635	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.046	0.029	12.559	1.049	1.049	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.023	0.014	10.664	0.856	0.856	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.913	0.964	12.694	21.211	21.211	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.915	-0.954	15.733	-13.247	-13.247	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.909	-0.946	17.624	-12.648	-12.648	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.050	-0.024	17.010	0.539	0.539	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.017	-0.025	13.965	0.648	0.648	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.048	-0.029	19.128	0.540	0.540	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.885	0.956	21.370	13.729	13.729	0.000	0.000	0.000	0.000
20	A	20	MET	0	-0.002	0.021	19.879	0.287	0.287	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.052	-0.009	23.915	0.203	0.203	0.000	0.000	0.000	0.000
22	A	22	ASN	0	0.035	0.020	26.642	0.042	0.042	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.016	0.026	22.997	-0.474	-0.474	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.007	0.000	19.846	0.474	0.474	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.860	0.938	19.474	13.202	13.202	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.002	0.009	14.767	0.587	0.587	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.008	0.006	17.455	-0.715	-0.715	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.001	-0.002	14.179	0.339	0.339	0.000	0.000	0.000	0.000
29	A	29	PHE	0	0.014	0.009	17.489	0.227	0.227	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.005	-0.019	14.663	-0.585	-0.585	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.878	0.932	18.055	14.245	14.245	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.922	0.955	16.829	16.651	16.651	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.890	-0.938	20.017	-13.323	-13.323	0.000	0.000	0.000	0.000
34	A	34	HIS	0	-0.005	-0.015	21.539	-0.383	-0.383	0.000	0.000	0.000	0.000
35	A	35	CYS	0	0.016	0.032	12.109	-1.471	-1.471	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.006	0.006	15.670	-0.462	-0.462	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.034	0.017	12.645	-1.661	-1.661	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.866	-0.924	8.956	-26.763	-26.763	0.000	0.000	0.000	0.000
39	A	40	GLN	0	0.021	0.004	7.509	-2.925	-2.925	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.018	0.017	8.479	-1.890	-1.890	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.862	0.919	9.427	24.180	24.180	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.003	-0.004	6.310	-1.945	-1.945	0.000	0.000	0.000	0.000
44	A	45	VAL	0	0.012	0.002	8.137	1.340	1.340	0.000	0.000	0.000	0.000
45	A	46	GLN	0	-0.050	-0.017	6.625	0.363	0.363	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.018	-0.014	7.449	2.541	2.541	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.048	-0.034	11.022	2.042	2.042	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.930	-0.962	7.142	-38.236	-38.236	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.102	-0.050	9.483	0.923	0.923	0.000	0.000	0.000	0.000
51	A	52	THR	0	-0.026	-0.036	13.072	1.578	1.578	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.883	-0.932	16.665	-15.156	-15.156	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.801	0.904	19.005	13.193	13.193	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.009	0.004	14.704	0.446	0.446	0.000	0.000	0.000	0.000
55	A	56	SER	0	0.002	0.003	16.318	-0.860	-0.860	0.000	0.000	0.000	0.000
56	A	57	TYR	0	0.004	-0.017	11.468	-0.122	-0.122	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.851	-0.917	16.350	-13.881	-13.881	0.000	0.000	0.000	0.000
58	A	59	ILE	0	-0.031	-0.012	12.871	-0.309	-0.309	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.014	0.022	16.650	0.517	0.517	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.849	-0.933	19.706	-15.169	-15.169	0.000	0.000	0.000	0.000
61	A	62	PHE	0	0.009	0.004	20.843	0.768	0.768	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.806	-0.897	22.921	-12.772	-12.772	0.000	0.000	0.000	0.000
63	A	64	THR	0	-0.032	-0.014	23.732	0.826	0.826	0.000	0.000	0.000	0.000
64	A	65	PRO	0	-0.009	-0.017	26.340	0.070	0.070	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.887	-0.939	25.858	-12.092	-12.092	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.036	0.004	24.581	-0.044	-0.044	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.830	0.907	25.309	11.277	11.277	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.981	-0.976	28.407	-9.895	-9.895	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.018	-0.003	23.737	0.208	0.208	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.016	0.004	25.519	-0.062	-0.062	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.955	0.980	26.805	9.157	9.157	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.872	0.951	28.758	10.936	10.936	0.000	0.000	0.000	0.000
73	A	74	TYR	0	-0.072	-0.060	26.027	0.132	0.132	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.826	0.902	27.754	9.770	9.770	0.000	0.000	0.000	0.000
75	A	76	ILE	0	-0.039	0.003	23.753	-0.036	-0.036	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.781	-0.866	27.064	-10.881	-10.881	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.867	0.936	24.863	11.082	11.082	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.001	0.004	20.409	-0.282	-0.282	0.000	0.000	0.000	0.000
79	A	80	PRO	0	0.065	0.029	17.096	0.254	0.254	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.006	0.016	18.965	0.552	0.552	0.000	0.000	0.000	0.000
81	A	82	THR	0	-0.035	-0.022	16.874	-1.295	-1.295	0.000	0.000	0.000	0.000
82	A	83	THR	0	-0.018	0.008	19.259	0.532	0.532	0.000	0.000	0.000	0.000
83	A	84	ILE	0	0.021	0.012	19.615	-0.577	-0.577	0.000	0.000	0.000	0.000
84	A	85	THR	0	-0.034	-0.020	21.797	0.805	0.805	0.000	0.000	0.000	0.000
85	A	86	GLN	0	0.020	-0.003	23.330	-0.567	-0.567	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.932	-0.975	24.770	-11.695	-11.695	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.004	0.023	24.663	0.350	0.350	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.868	0.944	25.908	10.130	10.130	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.825	-0.926	27.313	-11.498	-11.498	0.000	0.000	0.000	0.000
90	A	91	PHE	0	0.011	-0.013	26.839	0.358	0.358	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.023	0.023	28.469	0.151	0.151	0.000	0.000	0.000	0.000
92	A	93	VAL	0	-0.020	-0.008	23.213	0.050	0.050	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.769	0.850	22.841	11.031	11.031	0.000	0.000	0.000	0.000
94	A	95	TYR	0	-0.005	-0.039	19.269	0.208	0.208	0.000	0.000	0.000	0.000
95	A	96	PHE	0	-0.033	-0.014	20.526	-0.294	-0.294	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.048	0.030	18.057	0.390	0.390	0.000	0.000	0.000	0.000
97	A	98	LEU	0	-0.052	-0.030	11.257	-0.512	-0.512	0.000	0.000	0.000	0.000
98	A	99	PRO	0	-0.014	-0.001	14.042	0.851	0.851	0.000	0.000	0.000	0.000
99	A	100	ALA	0	-0.001	-0.009	14.591	-1.022	-1.022	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.018	0.007	15.393	1.264	1.264	0.000	0.000	0.000	0.000
101	A	102	HIS	0	0.012	-0.013	17.088	-0.848	-0.848	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.793	-0.922	18.605	-13.803	-13.803	0.000	0.000	0.000	0.000
103	A	104	PHE	0	-0.009	0.008	11.874	-0.227	-0.227	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.010	0.004	16.371	-0.123	-0.123	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.028	0.013	18.918	0.358	0.358	0.000	0.000	0.000	0.000
106	A	107	PHE	0	0.037	0.008	14.549	0.270	0.270	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.012	-0.007	14.437	0.079	0.079	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.882	-0.941	18.269	-12.900	-12.900	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.775	-0.848	21.572	-12.711	-12.711	0.000	0.000	0.000	0.000
110	A	111	ILE	0	-0.014	-0.003	16.588	0.413	0.413	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.025	-0.005	20.978	0.429	0.429	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.803	-0.903	23.446	-11.327	-11.327	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.044	-0.026	23.944	0.523	0.523	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.024	-0.018	23.367	0.358	0.358	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.874	0.921	25.461	11.482	11.482	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.838	-0.889	28.660	-9.463	-9.463	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.806	-0.888	30.285	-8.549	-8.549	0.000	0.000	0.000	0.000
118	A	119	THR	0	-0.017	-0.006	30.193	-0.334	-0.334	0.000	0.000	0.000	0.000
119	A	120	ASN	0	0.005	-0.008	31.373	0.051	0.051	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.021	0.013	33.219	0.159	0.159	0.000	0.000	0.000	0.000
121	A	122	MET	0	-0.009	-0.012	35.678	0.225	0.225	0.000	0.000	0.000	0.000
122	A	123	ASP	-1	-0.882	-0.938	39.439	-7.767	-7.767	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.878	-0.949	41.890	-7.179	-7.179	0.000	0.000	0.000	0.000
124	A	125	THR	0	-0.035	-0.040	37.528	0.139	0.139	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.820	0.911	35.641	8.902	8.902	0.000	0.000	0.000	0.000
126	A	127	GLN	0	-0.046	-0.023	39.332	0.112	0.112	0.000	0.000	0.000	0.000
127	A	128	ALA	0	0.024	0.022	41.918	0.108	0.108	0.000	0.000	0.000	0.000
128	A	129	ILE	0	0.016	0.008	35.921	0.029	0.029	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.796	0.878	36.902	8.391	8.391	0.000	0.000	0.000	0.000
130	A	131	ASN	0	-0.054	-0.039	40.288	0.147	0.147	0.000	0.000	0.000	0.000
131	A	132	ILE	0	-0.027	0.010	39.154	0.130	0.130	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.811	-0.927	40.494	-7.594	-7.594	0.000	0.000	0.000	0.000
133	A	134	GLN	0	-0.042	-0.014	41.934	0.066	0.066	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.942	-0.973	37.437	-8.400	-8.400	0.000	0.000	0.000	0.000
135	A	136	VAL	0	0.002	-0.001	35.727	0.137	0.137	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.741	0.843	28.132	10.391	10.391	0.000	0.000	0.000	0.000
137	A	138	ILE	0	0.009	0.003	31.697	0.203	0.203	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.009	0.017	29.357	-0.451	-0.451	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.019	-0.020	27.260	0.314	0.314	0.000	0.000	0.000	0.000
140	A	141	PHE	0	0.040	0.025	26.475	-0.607	-0.607	0.000	0.000	0.000	0.000
141	A	142	VAL	0	-0.002	-0.024	22.527	0.370	0.370	0.000	0.000	0.000	0.000
142	A	143	THR	0	0.055	0.029	22.599	-0.131	-0.131	0.000	0.000	0.000	0.000
143	A	144	PRO	0	0.001	-0.003	18.106	0.108	0.108	0.000	0.000	0.000	0.000
144	A	145	THR	0	-0.068	-0.026	20.259	-0.336	-0.336	0.000	0.000	0.000	0.000
145	A	146	CYS	0	0.023	0.044	22.800	1.208	1.208	0.000	0.000	0.000	0.000
146	A	147	PRO	0	-0.027	-0.015	24.635	-0.277	-0.277	0.000	0.000	0.000	0.000
147	A	148	TYR	0	0.012	-0.008	26.100	0.072	0.072	0.000	0.000	0.000	0.000
148	A	150	PRO	0	0.091	0.043	22.542	0.275	0.275	0.000	0.000	0.000	0.000
149	A	151	LEU	0	-0.021	-0.008	24.839	0.164	0.164	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.020	0.011	28.472	0.257	0.257	0.000	0.000	0.000	0.000
151	A	153	VAL	0	0.013	0.020	23.098	0.281	0.281	0.000	0.000	0.000	0.000
152	A	154	ARG	1	0.721	0.823	23.657	12.792	12.792	0.000	0.000	0.000	0.000
153	A	155	MET	0	-0.051	-0.011	27.112	0.249	0.249	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.028	0.022	28.779	0.208	0.208	0.000	0.000	0.000	0.000
155	A	157	HIS	1	0.766	0.876	23.111	13.131	13.131	0.000	0.000	0.000	0.000
156	A	158	LYS	1	0.920	0.949	27.988	11.010	11.010	0.000	0.000	0.000	0.000
157	A	159	PHE	0	0.004	-0.015	30.375	0.275	0.275	0.000	0.000	0.000	0.000
158	A	160	ALA	0	0.044	0.035	29.382	0.268	0.268	0.000	0.000	0.000	0.000
159	A	161	ILE	0	0.020	0.014	26.750	0.169	0.169	0.000	0.000	0.000	0.000
160	A	162	GLU	-1	-0.738	-0.836	30.926	-8.970	-8.970	0.000	0.000	0.000	0.000
161	A	163	ASN	0	0.002	-0.017	34.565	0.147	0.147	0.000	0.000	0.000	0.000
162	A	164	THR	0	-0.005	-0.008	31.105	0.223	0.223	0.000	0.000	0.000	0.000
163	A	165	LYS	1	0.757	0.858	34.005	9.400	9.400	0.000	0.000	0.000	0.000
164	A	166	ALA	0	-0.077	-0.028	35.384	0.197	0.197	0.000	0.000	0.000	0.000
165	A	167	GLY	0	-0.024	-0.003	37.292	0.238	0.238	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.824	0.934	38.270	7.603	7.603	0.000	0.000	0.000	0.000
167	A	169	GLY	0	0.013	0.001	34.314	0.026	0.026	0.000	0.000	0.000	0.000
168	A	170	LYS	1	0.862	0.945	34.533	7.948	7.948	0.000	0.000	0.000	0.000
169	A	171	ILE	0	-0.008	0.007	32.671	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	172	LEU	0	-0.039	-0.018	29.635	-0.303	-0.303	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.034	0.019	28.829	0.213	0.213	0.000	0.000	0.000	0.000
172	A	174	ASP	-1	-0.754	-0.845	26.000	-11.914	-11.914	0.000	0.000	0.000	0.000
173	A	175	MET	0	-0.035	0.008	19.330	0.248	0.248	0.000	0.000	0.000	0.000
174	A	176	VAL	0	0.023	-0.005	23.489	-0.410	-0.410	0.000	0.000	0.000	0.000
175	A	177	GLU	-1	-0.784	-0.909	18.628	-14.788	-14.788	0.000	0.000	0.000	0.000
176	A	178	ALA	0	0.022	-0.002	21.860	0.126	0.126	0.000	0.000	0.000	0.000
177	A	179	ILE	0	-0.086	-0.043	20.627	0.409	0.409	0.000	0.000	0.000	0.000
178	A	180	GLU	-1	-0.842	-0.930	17.049	-18.505	-18.505	0.000	0.000	0.000	0.000
179	A	181	TYR	0	-0.053	-0.043	21.124	0.444	0.444	0.000	0.000	0.000	0.000
180	A	182	PRO	0	0.039	0.032	24.346	0.459	0.459	0.000	0.000	0.000	0.000
181	A	183	GLU	-1	-0.854	-0.936	27.168	-11.145	-11.145	0.000	0.000	0.000	0.000
182	A	184	TRP	0	-0.059	-0.039	25.829	0.241	0.241	0.000	0.000	0.000	0.000
183	A	185	ALA	0	0.029	0.008	27.866	0.252	0.252	0.000	0.000	0.000	0.000
184	A	186	ASP	-1	-0.911	-0.959	29.953	-9.878	-9.878	0.000	0.000	0.000	0.000
185	A	187	GLN	0	-0.082	-0.033	32.834	0.141	0.141	0.000	0.000	0.000	0.000
186	A	188	TYR	0	-0.053	-0.044	32.687	0.184	0.184	0.000	0.000	0.000	0.000
187	A	189	ASN	0	-0.057	-0.035	34.982	0.131	0.131	0.000	0.000	0.000	0.000
188	A	190	VAL	0	-0.016	0.006	29.083	0.103	0.103	0.000	0.000	0.000	0.000
189	A	191	MET	0	0.002	0.000	32.167	-0.085	-0.085	0.000	0.000	0.000	0.000
190	A	192	ALA	0	-0.032	-0.001	31.274	-0.308	-0.308	0.000	0.000	0.000	0.000
191	A	193	VAL	0	0.004	0.004	27.104	-0.107	-0.107	0.000	0.000	0.000	0.000
192	A	194	PRO	0	-0.018	-0.028	28.269	0.022	0.022	0.000	0.000	0.000	0.000
193	A	195	LYS	1	0.791	0.897	29.606	9.347	9.347	0.000	0.000	0.000	0.000
194	A	196	ILE	0	-0.063	-0.020	30.979	-0.350	-0.350	0.000	0.000	0.000	0.000
195	A	197	VAL	0	0.020	0.009	32.940	0.297	0.297	0.000	0.000	0.000	0.000
196	A	198	ILE	0	-0.041	-0.012	34.061	-0.257	-0.257	0.000	0.000	0.000	0.000
197	A	199	GLN	0	-0.009	-0.023	34.593	0.044	0.044	0.000	0.000	0.000	0.000
198	A	200	VAL	0	0.012	-0.001	37.479	-0.148	-0.148	0.000	0.000	0.000	0.000
199	A	201	ASN	0	-0.035	-0.024	40.017	0.205	0.205	0.000	0.000	0.000	0.000
200	A	202	GLY	0	-0.021	-0.004	37.803	0.077	0.077	0.000	0.000	0.000	0.000
201	A	203	GLU	-1	-0.864	-0.897	38.882	-7.175	-7.175	0.000	0.000	0.000	0.000
202	A	204	ASP	-1	-0.813	-0.898	37.548	-8.653	-8.653	0.000	0.000	0.000	0.000
203	A	205	ARG	1	0.747	0.859	39.833	7.421	7.421	0.000	0.000	0.000	0.000
204	A	206	VAL	0	0.016	0.008	39.766	0.177	0.177	0.000	0.000	0.000	0.000
205	A	207	GLU	-1	-0.888	-0.935	37.443	-8.339	-8.339	0.000	0.000	0.000	0.000
206	A	208	PHE	0	-0.078	-0.056	35.660	0.252	0.252	0.000	0.000	0.000	0.000
207	A	209	GLU	-1	-0.836	-0.907	34.465	-9.095	-9.095	0.000	0.000	0.000	0.000
208	A	210	GLY	0	0.013	0.006	33.302	0.254	0.254	0.000	0.000	0.000	0.000
209	A	211	ALA	0	-0.023	-0.023	31.146	0.011	0.011	0.000	0.000	0.000	0.000
210	A	212	TYR	0	-0.019	-0.005	33.166	0.289	0.289	0.000	0.000	0.000	0.000
211	A	213	PRO	0	0.039	-0.005	35.471	-0.188	-0.188	0.000	0.000	0.000	0.000
212	A	214	GLU	-1	-0.730	-0.854	36.028	-8.634	-8.634	0.000	0.000	0.000	0.000
213	A	215	LYS	1	0.831	0.919	37.265	7.499	7.499	0.000	0.000	0.000	0.000
214	A	216	MET	0	0.062	0.039	39.867	0.046	0.046	0.000	0.000	0.000	0.000
215	A	217	PHE	0	-0.016	-0.010	32.475	0.026	0.026	0.000	0.000	0.000	0.000
216	A	218	LEU	0	0.015	0.004	37.920	-0.021	-0.021	0.000	0.000	0.000	0.000
217	A	219	GLU	-1	-0.919	-0.966	39.893	-7.232	-7.232	0.000	0.000	0.000	0.000
218	A	220	LYS	1	0.912	0.977	39.118	7.910	7.910	0.000	0.000	0.000	0.000
219	A	221	LEU	0	0.036	0.022	36.864	0.056	0.056	0.000	0.000	0.000	0.000
220	A	222	LEU	0	-0.015	-0.021	40.006	0.087	0.087	0.000	0.000	0.000	0.000
221	A	223	SER	0	-0.056	-0.033	43.214	0.137	0.137	0.000	0.000	0.000	0.000
222	A	224	ALA	0	0.032	0.013	41.024	0.112	0.112	0.000	0.000	0.000	0.000
223	A	225	LEU	0	-0.085	-0.030	41.362	-0.019	-0.019	0.000	0.000	0.000	0.000
224	A	226	SER	-1	-0.961	-0.972	44.524	-6.434	-6.434	0.000	0.000	0.000	0.000

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