FMO DATABASE

FMODB ID: 2419R

Calculation Name: 2G0W-A-Xray547

Preferred Name:

Target Type:

Ligand Name: tetraethylene glycol

Ligand 3-letter code: PG4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2G0W

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	275
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3930932.728792
FMO2-HF: Nuclear repulsion	3822339.285399
FMO2-HF: Total energy	-108593.443393
FMO2-MP2: Total energy	-108907.087087

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:10:LYS)

Summations of interaction energy for fragment #1(A:10:LYS)

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.
-587.727	-580.001	7.282	-7.545	-7.462	-0.101

Interaction energy analysis for fragmet #1(A:10:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.726 / q_NPA : 1.843

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	12	PRO	0	-0.026	0.011	2.861	-6.594	-3.753	0.202	-0.776	-2.266	-0.006
4	A	13	ILE	0	0.050	0.017	3.611	13.181	13.416	0.012	-0.045	-0.202	-0.001
30	A	39	ASP	-1	-0.818	-0.902	1.862	-159.656	-155.227	7.070	-6.700	-4.799	-0.094
31	A	40	GLY	0	-0.021	-0.025	4.657	-0.570	-0.541	-0.001	-0.005	-0.023	0.000
272	A	281	ILE	0	-0.046	-0.029	4.176	-10.261	-10.069	-0.001	-0.019	-0.172	0.000
5	A	14	THR	0	-0.020	-0.002	6.693	-1.229	-1.229	0.000	0.000	0.000	0.000
6	A	15	ILE	0	0.001	0.004	9.159	3.423	3.423	0.000	0.000	0.000	0.000
7	A	16	SER	0	0.029	-0.021	12.689	0.181	0.181	0.000	0.000	0.000	0.000
8	A	17	SER	0	-0.036	0.007	15.004	1.970	1.970	0.000	0.000	0.000	0.000
9	A	18	TYR	0	0.042	0.003	17.934	1.384	1.384	0.000	0.000	0.000	0.000
10	A	19	THR	0	-0.050	-0.018	16.752	1.864	1.864	0.000	0.000	0.000	0.000
11	A	20	LEU	0	-0.030	-0.012	15.650	0.464	0.464	0.000	0.000	0.000	0.000
12	A	21	GLY	0	0.025	0.014	19.812	1.015	1.015	0.000	0.000	0.000	0.000
13	A	22	THR	0	-0.025	-0.035	22.154	-0.958	-0.958	0.000	0.000	0.000	0.000
14	A	23	GLU	-1	-0.938	-0.958	24.751	-20.412	-20.412	0.000	0.000	0.000	0.000
15	A	24	VAL	0	-0.061	-0.010	20.233	0.349	0.349	0.000	0.000	0.000	0.000
16	A	25	SER	0	0.037	0.009	21.904	-0.991	-0.991	0.000	0.000	0.000	0.000
17	A	26	PHE	0	0.081	0.037	15.016	-0.483	-0.483	0.000	0.000	0.000	0.000
18	A	27	PRO	0	0.048	0.013	17.709	-1.406	-1.406	0.000	0.000	0.000	0.000
19	A	28	LYS	1	0.834	0.930	17.951	25.196	25.196	0.000	0.000	0.000	0.000
20	A	29	ARG	1	0.870	0.925	15.730	29.959	29.959	0.000	0.000	0.000	0.000
21	A	30	VAL	0	0.033	0.020	12.603	-1.792	-1.792	0.000	0.000	0.000	0.000
22	A	31	LYS	1	0.813	0.910	13.276	26.689	26.689	0.000	0.000	0.000	0.000
23	A	32	VAL	0	-0.022	-0.014	14.917	-0.712	-0.712	0.000	0.000	0.000	0.000
24	A	33	ALA	0	0.035	0.021	11.188	-0.501	-0.501	0.000	0.000	0.000	0.000
25	A	34	ALA	0	0.039	0.010	10.217	-2.571	-2.571	0.000	0.000	0.000	0.000
26	A	35	GLU	-1	-0.896	-0.945	11.304	-30.576	-30.576	0.000	0.000	0.000	0.000
27	A	36	ASN	0	-0.098	-0.065	13.126	2.257	2.257	0.000	0.000	0.000	0.000
28	A	37	GLY	0	0.006	0.019	9.453	-0.147	-0.147	0.000	0.000	0.000	0.000
29	A	38	PHE	0	-0.041	-0.020	7.821	-3.559	-3.559	0.000	0.000	0.000	0.000
32	A	41	ILE	0	-0.032	-0.009	7.717	3.257	3.257	0.000	0.000	0.000	0.000
33	A	42	GLY	0	0.042	0.022	11.476	-1.575	-1.575	0.000	0.000	0.000	0.000
34	A	43	LEU	0	-0.073	-0.044	14.043	2.005	2.005	0.000	0.000	0.000	0.000
35	A	44	ARG	1	0.901	0.950	16.841	25.410	25.410	0.000	0.000	0.000	0.000
36	A	45	ALA	0	0.030	-0.001	20.379	0.149	0.149	0.000	0.000	0.000	0.000
37	A	46	GLU	-1	-0.835	-0.911	22.458	-24.005	-24.005	0.000	0.000	0.000	0.000
38	A	47	ASN	0	0.040	0.019	20.151	-0.794	-0.794	0.000	0.000	0.000	0.000
39	A	48	TYR	0	-0.038	-0.045	19.923	0.184	0.184	0.000	0.000	0.000	0.000
40	A	49	VAL	0	0.001	-0.007	21.820	0.676	0.676	0.000	0.000	0.000	0.000
41	A	50	ASP	-1	-0.897	-0.957	24.213	-22.397	-22.397	0.000	0.000	0.000	0.000
42	A	51	ALA	0	-0.046	-0.029	21.550	0.495	0.495	0.000	0.000	0.000	0.000
43	A	52	LEU	0	0.005	0.010	23.605	0.611	0.611	0.000	0.000	0.000	0.000
44	A	53	ALA	0	-0.062	-0.024	25.955	0.809	0.809	0.000	0.000	0.000	0.000
45	A	54	ALA	0	-0.084	-0.042	25.632	0.713	0.713	0.000	0.000	0.000	0.000
46	A	55	GLY	0	-0.031	-0.012	27.665	0.131	0.131	0.000	0.000	0.000	0.000
47	A	56	LEU	0	-0.076	-0.030	20.841	-0.178	-0.178	0.000	0.000	0.000	0.000
48	A	57	THR	0	0.024	-0.017	23.564	-0.045	-0.045	0.000	0.000	0.000	0.000
49	A	58	ASP	-1	-0.721	-0.842	20.235	-27.635	-27.635	0.000	0.000	0.000	0.000
50	A	59	GLU	-1	-0.891	-0.957	18.818	-26.901	-26.901	0.000	0.000	0.000	0.000
51	A	60	ASP	-1	-0.820	-0.876	19.176	-25.466	-25.466	0.000	0.000	0.000	0.000
52	A	61	MET	0	-0.046	-0.021	17.268	-1.456	-1.456	0.000	0.000	0.000	0.000
53	A	62	LEU	0	-0.011	-0.005	13.869	-2.196	-2.196	0.000	0.000	0.000	0.000
54	A	63	ARG	1	0.819	0.889	14.449	25.214	25.214	0.000	0.000	0.000	0.000
55	A	64	ILE	0	-0.005	-0.008	15.934	-0.715	-0.715	0.000	0.000	0.000	0.000
56	A	65	LEU	0	-0.059	-0.008	10.897	-1.055	-1.055	0.000	0.000	0.000	0.000
57	A	66	ASP	-1	-0.888	-0.940	11.274	-45.679	-45.679	0.000	0.000	0.000	0.000
58	A	67	GLU	-1	-0.938	-0.964	12.482	-29.436	-29.436	0.000	0.000	0.000	0.000
59	A	68	HIS	0	-0.087	-0.056	12.139	2.305	2.305	0.000	0.000	0.000	0.000
60	A	69	ASN	0	-0.077	-0.029	6.163	-1.510	-1.510	0.000	0.000	0.000	0.000
61	A	70	MET	0	-0.022	0.015	7.177	-7.458	-7.458	0.000	0.000	0.000	0.000
62	A	71	LYS	1	0.956	0.962	5.646	59.219	59.219	0.000	0.000	0.000	0.000
63	A	72	VAL	0	0.012	0.026	8.275	0.248	0.248	0.000	0.000	0.000	0.000
64	A	73	THR	0	-0.038	-0.049	6.071	-0.803	-0.803	0.000	0.000	0.000	0.000
65	A	74	GLU	-1	-0.797	-0.868	9.193	-43.293	-43.293	0.000	0.000	0.000	0.000
66	A	75	VAL	0	0.005	0.011	12.715	1.637	1.637	0.000	0.000	0.000	0.000
67	A	76	GLU	-1	-0.837	-0.911	16.133	-33.377	-33.377	0.000	0.000	0.000	0.000
68	A	77	TYR	0	-0.021	-0.074	19.488	1.319	1.319	0.000	0.000	0.000	0.000
69	A	78	ILE	0	-0.017	0.001	22.249	1.371	1.371	0.000	0.000	0.000	0.000
70	A	79	THR	0	0.034	0.011	24.655	-0.275	-0.275	0.000	0.000	0.000	0.000
71	A	80	GLN	0	-0.031	-0.022	27.938	-0.271	-0.271	0.000	0.000	0.000	0.000
72	A	81	TRP	0	0.084	0.033	26.562	0.685	0.685	0.000	0.000	0.000	0.000
73	A	82	GLY	0	0.015	0.004	31.189	0.188	0.188	0.000	0.000	0.000	0.000
74	A	83	THR	0	-0.039	-0.045	33.423	0.528	0.528	0.000	0.000	0.000	0.000
75	A	84	ALA	0	-0.018	-0.014	36.107	-0.384	-0.384	0.000	0.000	0.000	0.000
76	A	85	GLU	-1	-0.922	-0.968	38.459	-15.685	-15.685	0.000	0.000	0.000	0.000
77	A	86	ASP	-1	-0.869	-0.903	34.409	-17.716	-17.716	0.000	0.000	0.000	0.000
78	A	87	ARG	1	0.827	0.935	32.762	18.122	18.122	0.000	0.000	0.000	0.000
79	A	88	THR	0	-0.014	-0.017	34.893	0.210	0.210	0.000	0.000	0.000	0.000
80	A	89	ALA	0	0.018	-0.005	34.336	-0.467	-0.467	0.000	0.000	0.000	0.000
81	A	90	GLU	-1	-0.818	-0.893	30.978	-19.959	-19.959	0.000	0.000	0.000	0.000
82	A	91	GLN	0	-0.016	-0.005	29.581	-0.325	-0.325	0.000	0.000	0.000	0.000
83	A	92	GLN	0	-0.035	-0.038	29.472	-0.683	-0.683	0.000	0.000	0.000	0.000
84	A	93	LYS	1	0.830	0.905	29.159	19.127	19.127	0.000	0.000	0.000	0.000
85	A	94	LYS	1	0.866	0.957	24.714	23.294	23.294	0.000	0.000	0.000	0.000
86	A	95	GLU	-1	-0.687	-0.800	25.003	-23.186	-23.186	0.000	0.000	0.000	0.000
87	A	96	GLN	0	0.036	0.018	24.281	-1.548	-1.548	0.000	0.000	0.000	0.000
88	A	97	THR	0	-0.052	-0.026	22.871	-0.634	-0.634	0.000	0.000	0.000	0.000
89	A	98	THR	0	-0.031	-0.038	20.562	-1.058	-1.058	0.000	0.000	0.000	0.000
90	A	99	PHE	0	0.035	-0.003	19.610	-1.748	-1.748	0.000	0.000	0.000	0.000
91	A	100	HIS	0	-0.060	-0.028	20.104	-1.269	-1.269	0.000	0.000	0.000	0.000
92	A	101	MET	0	0.005	0.007	17.488	-0.752	-0.752	0.000	0.000	0.000	0.000
93	A	102	ALA	0	-0.007	0.002	15.376	-2.108	-2.108	0.000	0.000	0.000	0.000
94	A	103	ARG	1	0.749	0.827	14.972	25.661	25.661	0.000	0.000	0.000	0.000
95	A	104	LEU	0	-0.057	-0.007	16.287	-1.124	-1.124	0.000	0.000	0.000	0.000
96	A	105	PHE	0	0.014	-0.014	12.007	-0.803	-0.803	0.000	0.000	0.000	0.000
97	A	106	GLY	0	-0.039	-0.005	11.043	-4.052	-4.052	0.000	0.000	0.000	0.000
98	A	107	VAL	0	-0.052	-0.016	10.634	-3.824	-3.824	0.000	0.000	0.000	0.000
99	A	108	LYS	1	0.914	0.943	10.969	46.738	46.738	0.000	0.000	0.000	0.000
100	A	109	HIS	0	-0.001	0.013	11.039	0.381	0.381	0.000	0.000	0.000	0.000
101	A	110	ILE	0	0.009	0.006	15.170	-0.781	-0.781	0.000	0.000	0.000	0.000
102	A	111	ASN	0	-0.036	-0.034	15.545	-0.447	-0.447	0.000	0.000	0.000	0.000
103	A	112	CYS	0	-0.029	-0.006	18.643	1.829	1.829	0.000	0.000	0.000	0.000
104	A	113	GLY	0	0.093	0.056	22.251	-0.434	-0.434	0.000	0.000	0.000	0.000
105	A	114	LEU	0	-0.037	-0.005	25.140	0.569	0.569	0.000	0.000	0.000	0.000
106	A	115	LEU	0	-0.001	-0.011	28.924	0.102	0.102	0.000	0.000	0.000	0.000
107	A	116	GLU	-1	-0.859	-0.948	31.028	-19.249	-19.249	0.000	0.000	0.000	0.000
108	A	117	LYS	1	0.898	0.953	33.827	17.902	17.902	0.000	0.000	0.000	0.000
109	A	118	ILE	0	-0.035	0.001	34.057	0.638	0.638	0.000	0.000	0.000	0.000
110	A	119	PRO	0	0.017	0.000	35.974	-0.317	-0.317	0.000	0.000	0.000	0.000
111	A	120	GLU	-1	-0.742	-0.835	32.250	-19.503	-19.503	0.000	0.000	0.000	0.000
112	A	121	GLU	-1	-0.878	-0.949	33.418	-16.910	-16.910	0.000	0.000	0.000	0.000
113	A	122	GLN	0	-0.023	-0.020	34.904	0.147	0.147	0.000	0.000	0.000	0.000
114	A	123	ILE	0	-0.003	0.010	29.512	-0.383	-0.383	0.000	0.000	0.000	0.000
115	A	124	ILE	0	0.001	0.004	30.093	-0.599	-0.599	0.000	0.000	0.000	0.000
116	A	125	VAL	0	-0.024	-0.011	30.454	-0.408	-0.408	0.000	0.000	0.000	0.000
117	A	126	ALA	0	-0.008	0.005	31.627	-0.358	-0.358	0.000	0.000	0.000	0.000
118	A	127	LEU	0	-0.001	0.003	24.188	-0.550	-0.550	0.000	0.000	0.000	0.000
119	A	128	GLY	0	0.036	0.018	26.867	-0.831	-0.831	0.000	0.000	0.000	0.000
120	A	129	GLU	-1	-0.891	-0.955	28.193	-18.736	-18.736	0.000	0.000	0.000	0.000
121	A	130	LEU	0	-0.056	-0.034	25.007	-0.197	-0.197	0.000	0.000	0.000	0.000
122	A	131	CYS	0	-0.039	-0.020	23.850	-1.061	-1.061	0.000	0.000	0.000	0.000
123	A	132	ASP	-1	-0.843	-0.881	24.541	-21.825	-21.825	0.000	0.000	0.000	0.000
124	A	133	ARG	1	0.765	0.850	26.892	21.168	21.168	0.000	0.000	0.000	0.000
125	A	134	ALA	0	0.008	0.023	21.816	-0.194	-0.194	0.000	0.000	0.000	0.000
126	A	135	GLU	-1	-0.915	-0.944	21.981	-25.646	-25.646	0.000	0.000	0.000	0.000
127	A	136	GLU	-1	-0.854	-0.896	17.992	-30.555	-30.555	0.000	0.000	0.000	0.000
128	A	137	LEU	0	-0.092	-0.025	17.157	-2.459	-2.459	0.000	0.000	0.000	0.000
129	A	138	ILE	0	-0.058	-0.034	13.775	1.140	1.140	0.000	0.000	0.000	0.000
130	A	139	ILE	0	0.037	0.014	17.616	-0.716	-0.716	0.000	0.000	0.000	0.000
131	A	140	GLY	0	0.021	-0.002	17.528	-0.261	-0.261	0.000	0.000	0.000	0.000
132	A	141	LEU	0	-0.052	-0.030	18.375	0.737	0.737	0.000	0.000	0.000	0.000
133	A	142	GLU	-1	-0.819	-0.891	20.413	-29.763	-29.763	0.000	0.000	0.000	0.000
134	A	143	PHE	0	-0.040	-0.008	20.998	1.208	1.208	0.000	0.000	0.000	0.000
135	A	144	MET	0	0.025	0.003	24.108	-0.353	-0.353	0.000	0.000	0.000	0.000
136	A	145	PRO	0	0.017	0.033	26.747	0.841	0.841	0.000	0.000	0.000	0.000
137	A	146	TYR	0	-0.013	-0.020	26.765	0.780	0.780	0.000	0.000	0.000	0.000
138	A	147	SER	0	-0.092	-0.049	28.937	0.501	0.501	0.000	0.000	0.000	0.000
139	A	148	GLY	0	-0.004	-0.012	31.153	0.572	0.572	0.000	0.000	0.000	0.000
140	A	149	VAL	0	-0.007	0.006	26.099	0.249	0.249	0.000	0.000	0.000	0.000
141	A	150	ALA	0	0.004	0.006	27.935	-0.670	-0.670	0.000	0.000	0.000	0.000
142	A	151	ASP	-1	-0.855	-0.940	26.709	-21.819	-21.819	0.000	0.000	0.000	0.000
143	A	152	LEU	0	0.040	0.017	20.021	-0.179	-0.179	0.000	0.000	0.000	0.000
144	A	153	GLN	0	-0.053	-0.041	24.019	0.319	0.319	0.000	0.000	0.000	0.000
145	A	154	ALA	0	-0.030	-0.020	26.442	0.299	0.299	0.000	0.000	0.000	0.000
146	A	155	ALA	0	0.013	0.000	23.348	0.130	0.130	0.000	0.000	0.000	0.000
147	A	156	TRP	0	0.037	0.005	21.324	-1.022	-1.022	0.000	0.000	0.000	0.000
148	A	157	ARG	1	0.834	0.895	23.973	20.178	20.178	0.000	0.000	0.000	0.000
149	A	158	VAL	0	-0.016	-0.022	26.340	0.518	0.518	0.000	0.000	0.000	0.000
150	A	159	ALA	0	0.009	-0.006	22.472	0.260	0.260	0.000	0.000	0.000	0.000
151	A	160	GLU	-1	-0.925	-0.957	24.624	-22.353	-22.353	0.000	0.000	0.000	0.000
152	A	161	ALA	0	-0.016	-0.011	25.758	0.392	0.392	0.000	0.000	0.000	0.000
153	A	162	CYS	0	-0.102	-0.032	25.804	0.352	0.352	0.000	0.000	0.000	0.000
154	A	163	GLY	0	0.003	0.010	26.854	0.251	0.251	0.000	0.000	0.000	0.000
155	A	164	ARG	1	0.795	0.862	23.556	21.504	21.504	0.000	0.000	0.000	0.000
156	A	165	ASP	-1	-0.867	-0.936	19.456	-27.098	-27.098	0.000	0.000	0.000	0.000
157	A	166	ASN	0	-0.062	-0.037	18.433	-1.017	-1.017	0.000	0.000	0.000	0.000
158	A	167	ALA	0	0.069	0.036	19.515	-0.550	-0.550	0.000	0.000	0.000	0.000
159	A	168	GLN	0	-0.064	-0.043	14.628	-2.342	-2.342	0.000	0.000	0.000	0.000
160	A	169	LEU	0	-0.011	0.009	17.229	1.183	1.183	0.000	0.000	0.000	0.000
161	A	170	ILE	0	-0.022	0.004	16.051	-2.443	-2.443	0.000	0.000	0.000	0.000
162	A	171	CYS	0	-0.039	-0.012	16.259	2.508	2.508	0.000	0.000	0.000	0.000
163	A	172	ASP	-1	-0.698	-0.819	16.653	-32.420	-32.420	0.000	0.000	0.000	0.000
164	A	173	THR	0	-0.006	-0.020	18.404	1.040	1.040	0.000	0.000	0.000	0.000
165	A	174	TRP	0	0.005	-0.015	20.384	1.792	1.792	0.000	0.000	0.000	0.000
166	A	175	HIS	0	0.018	0.004	22.081	2.341	2.341	0.000	0.000	0.000	0.000
167	A	176	TRP	0	0.015	0.014	20.077	0.577	0.577	0.000	0.000	0.000	0.000
168	A	177	ALA	0	0.010	0.016	23.789	1.042	1.042	0.000	0.000	0.000	0.000
169	A	178	ARG	1	0.738	0.842	26.050	22.083	22.083	0.000	0.000	0.000	0.000
170	A	179	ALA	0	-0.016	0.000	27.108	0.913	0.913	0.000	0.000	0.000	0.000
171	A	180	ASN	0	-0.090	-0.036	28.746	0.434	0.434	0.000	0.000	0.000	0.000
172	A	181	GLN	0	-0.005	0.004	24.306	-0.023	-0.023	0.000	0.000	0.000	0.000
173	A	182	THR	0	0.015	-0.002	25.184	-0.182	-0.182	0.000	0.000	0.000	0.000
174	A	183	ALA	0	0.042	0.006	22.578	-0.666	-0.666	0.000	0.000	0.000	0.000
175	A	184	GLU	-1	-0.869	-0.943	23.589	-21.407	-21.407	0.000	0.000	0.000	0.000
176	A	185	SER	0	-0.021	-0.023	23.753	0.378	0.378	0.000	0.000	0.000	0.000
177	A	186	ILE	0	0.018	0.025	17.874	-0.223	-0.223	0.000	0.000	0.000	0.000
178	A	187	LYS	1	0.887	0.957	21.664	21.633	21.633	0.000	0.000	0.000	0.000
179	A	188	ASN	0	-0.041	-0.031	24.078	0.088	0.088	0.000	0.000	0.000	0.000
180	A	189	VAL	0	0.042	0.050	19.095	0.029	0.029	0.000	0.000	0.000	0.000
181	A	190	PRO	0	-0.011	0.004	18.334	-0.867	-0.867	0.000	0.000	0.000	0.000
182	A	191	ALA	0	0.025	0.008	13.870	-0.655	-0.655	0.000	0.000	0.000	0.000
183	A	192	ASP	-1	-0.916	-0.972	12.768	-36.699	-36.699	0.000	0.000	0.000	0.000
184	A	193	ARG	1	0.830	0.914	13.836	28.134	28.134	0.000	0.000	0.000	0.000
185	A	194	ILE	0	0.003	0.006	14.012	1.109	1.109	0.000	0.000	0.000	0.000
186	A	195	VAL	0	0.007	0.015	12.100	-3.422	-3.422	0.000	0.000	0.000	0.000
187	A	196	SER	0	-0.028	-0.023	11.163	-4.487	-4.487	0.000	0.000	0.000	0.000
188	A	197	ILE	0	0.024	0.015	11.380	2.957	2.957	0.000	0.000	0.000	0.000
189	A	198	GLN	0	-0.016	-0.014	12.282	-2.343	-2.343	0.000	0.000	0.000	0.000
190	A	199	LEU	0	-0.008	-0.011	12.517	2.368	2.368	0.000	0.000	0.000	0.000
191	A	200	CYS	0	-0.041	-0.015	15.955	0.752	0.752	0.000	0.000	0.000	0.000
192	A	201	ASP	-1	-0.730	-0.855	19.232	-26.042	-26.042	0.000	0.000	0.000	0.000
193	A	202	VAL	0	-0.005	-0.001	22.794	0.323	0.323	0.000	0.000	0.000	0.000
194	A	203	HIS	1	0.880	0.921	26.459	21.131	21.131	0.000	0.000	0.000	0.000
195	A	204	GLU	-1	-0.916	-0.946	29.890	-18.129	-18.129	0.000	0.000	0.000	0.000
196	A	205	THR	0	-0.045	-0.018	32.584	0.368	0.368	0.000	0.000	0.000	0.000
197	A	206	PRO	0	-0.014	-0.005	32.684	-0.336	-0.336	0.000	0.000	0.000	0.000
198	A	207	TYR	0	-0.070	-0.058	32.179	0.732	0.732	0.000	0.000	0.000	0.000
199	A	208	LYS	1	0.921	0.943	34.920	15.051	15.051	0.000	0.000	0.000	0.000
200	A	209	GLU	-1	-0.868	-0.922	34.207	-18.135	-18.135	0.000	0.000	0.000	0.000
201	A	210	LEU	0	0.034	0.014	30.984	-0.402	-0.402	0.000	0.000	0.000	0.000
202	A	211	ARG	1	0.954	0.975	29.939	19.202	19.202	0.000	0.000	0.000	0.000
203	A	212	GLU	-1	-0.954	-0.978	29.967	-18.241	-18.241	0.000	0.000	0.000	0.000
204	A	213	GLU	-1	-0.744	-0.869	28.551	-21.296	-21.296	0.000	0.000	0.000	0.000
205	A	214	SER	0	-0.003	0.003	25.723	-1.026	-1.026	0.000	0.000	0.000	0.000
206	A	215	LEU	0	0.028	0.005	25.087	-0.963	-0.963	0.000	0.000	0.000	0.000
207	A	216	HIS	1	0.834	0.897	26.976	20.782	20.782	0.000	0.000	0.000	0.000
208	A	217	ASP	-1	-0.852	-0.876	27.643	-20.736	-20.736	0.000	0.000	0.000	0.000
209	A	218	ARG	1	0.773	0.872	20.389	28.486	28.486	0.000	0.000	0.000	0.000
210	A	219	LEU	0	-0.044	-0.020	24.104	0.317	0.317	0.000	0.000	0.000	0.000
211	A	220	ALA	0	0.041	0.009	19.801	-1.159	-1.159	0.000	0.000	0.000	0.000
212	A	221	PRO	0	-0.026	-0.017	16.085	1.173	1.173	0.000	0.000	0.000	0.000
213	A	222	GLY	0	0.050	0.024	19.155	-0.186	-0.186	0.000	0.000	0.000	0.000
214	A	223	GLU	-1	-0.990	-1.003	21.981	-25.644	-25.644	0.000	0.000	0.000	0.000
215	A	224	GLY	0	-0.039	-0.023	24.429	0.990	0.990	0.000	0.000	0.000	0.000
216	A	225	TYR	0	-0.052	-0.023	26.489	0.122	0.122	0.000	0.000	0.000	0.000
217	A	226	GLY	0	-0.028	-0.023	25.005	0.597	0.597	0.000	0.000	0.000	0.000
218	A	227	ASP	-1	-0.851	-0.919	22.948	-27.162	-27.162	0.000	0.000	0.000	0.000
219	A	228	THR	0	0.040	-0.003	17.618	-0.338	-0.338	0.000	0.000	0.000	0.000
220	A	229	VAL	0	-0.023	-0.002	18.057	-2.097	-2.097	0.000	0.000	0.000	0.000
221	A	230	GLY	0	0.021	0.008	18.367	-1.277	-1.277	0.000	0.000	0.000	0.000
222	A	231	PHE	0	-0.024	-0.006	16.294	-0.697	-0.697	0.000	0.000	0.000	0.000
223	A	232	ALA	0	0.007	-0.004	14.179	-1.176	-1.176	0.000	0.000	0.000	0.000
224	A	233	LYS	1	0.873	0.943	14.588	28.553	28.553	0.000	0.000	0.000	0.000
225	A	234	ILE	0	0.042	0.019	16.242	-0.451	-0.451	0.000	0.000	0.000	0.000
226	A	235	LEU	0	-0.004	-0.007	13.984	-0.233	-0.233	0.000	0.000	0.000	0.000
227	A	236	LYS	1	0.902	0.967	11.048	42.919	42.919	0.000	0.000	0.000	0.000
228	A	237	GLU	-1	-1.011	-1.010	12.880	-30.573	-30.573	0.000	0.000	0.000	0.000
229	A	238	HIS	0	-0.074	-0.033	15.824	1.185	1.185	0.000	0.000	0.000	0.000
230	A	239	GLY	0	-0.017	-0.003	12.023	0.312	0.312	0.000	0.000	0.000	0.000
231	A	240	VAL	0	-0.025	-0.009	10.911	-1.610	-1.610	0.000	0.000	0.000	0.000
232	A	241	ASN	0	-0.054	-0.036	6.662	-8.235	-8.235	0.000	0.000	0.000	0.000
233	A	242	PRO	0	-0.013	0.013	7.273	-0.148	-0.148	0.000	0.000	0.000	0.000
234	A	243	ARG	1	0.918	0.947	6.680	42.088	42.088	0.000	0.000	0.000	0.000
235	A	244	VAL	0	-0.028	-0.028	6.449	-7.951	-7.951	0.000	0.000	0.000	0.000
236	A	245	MET	0	0.015	0.017	7.403	5.735	5.735	0.000	0.000	0.000	0.000
237	A	246	GLY	0	0.054	0.035	9.106	-1.148	-1.148	0.000	0.000	0.000	0.000
238	A	247	VAL	0	-0.004	0.004	11.491	1.269	1.269	0.000	0.000	0.000	0.000
239	A	248	GLU	-1	-0.832	-0.906	14.118	-30.576	-30.576	0.000	0.000	0.000	0.000
240	A	249	VAL	0	-0.016	-0.021	17.463	1.494	1.494	0.000	0.000	0.000	0.000
241	A	250	ILE	0	0.004	0.004	20.071	0.383	0.383	0.000	0.000	0.000	0.000
242	A	251	SER	0	0.023	0.019	22.826	1.169	1.169	0.000	0.000	0.000	0.000
243	A	252	ASP	-1	-0.798	-0.884	25.259	-21.578	-21.578	0.000	0.000	0.000	0.000
244	A	253	SER	0	-0.054	-0.027	27.737	0.163	0.163	0.000	0.000	0.000	0.000
245	A	254	MET	0	-0.010	0.008	22.943	-0.263	-0.263	0.000	0.000	0.000	0.000
246	A	255	VAL	0	0.040	0.011	22.383	-0.122	-0.122	0.000	0.000	0.000	0.000
247	A	256	ALA	0	-0.030	-0.012	24.570	0.166	0.166	0.000	0.000	0.000	0.000
248	A	257	THR	0	-0.086	-0.037	26.281	0.789	0.789	0.000	0.000	0.000	0.000
249	A	258	GLY	0	0.001	-0.010	24.727	0.373	0.373	0.000	0.000	0.000	0.000
250	A	259	LEU	0	0.003	0.007	20.300	-0.766	-0.766	0.000	0.000	0.000	0.000
251	A	260	GLU	-1	-0.788	-0.899	18.935	-27.305	-27.305	0.000	0.000	0.000	0.000
252	A	261	TYR	0	-0.035	-0.006	19.371	-0.934	-0.934	0.000	0.000	0.000	0.000
253	A	262	ALA	0	0.016	0.006	20.235	-0.599	-0.599	0.000	0.000	0.000	0.000
254	A	263	ALA	0	0.030	0.013	15.194	-1.082	-1.082	0.000	0.000	0.000	0.000
255	A	264	LEU	0	0.029	0.016	15.674	-1.615	-1.615	0.000	0.000	0.000	0.000
256	A	265	LYS	1	0.848	0.938	17.260	24.467	24.467	0.000	0.000	0.000	0.000
257	A	266	VAL	0	0.012	-0.005	15.155	-0.365	-0.365	0.000	0.000	0.000	0.000
258	A	267	TYR	0	0.028	0.046	9.431	-2.262	-2.262	0.000	0.000	0.000	0.000
259	A	268	ASN	0	-0.007	-0.016	14.130	-2.433	-2.433	0.000	0.000	0.000	0.000
260	A	269	ALA	0	-0.018	-0.002	16.680	-0.145	-0.145	0.000	0.000	0.000	0.000
261	A	270	THR	0	0.006	-0.019	11.280	-0.266	-0.266	0.000	0.000	0.000	0.000
262	A	271	LYS	1	0.845	0.927	11.701	43.919	43.919	0.000	0.000	0.000	0.000
263	A	272	LYS	1	0.911	0.966	13.901	28.603	28.603	0.000	0.000	0.000	0.000
264	A	273	VAL	0	-0.005	0.002	15.504	1.005	1.005	0.000	0.000	0.000	0.000
265	A	274	LEU	0	0.006	0.001	9.723	0.240	0.240	0.000	0.000	0.000	0.000
266	A	275	ASP	-1	-0.821	-0.893	12.581	-43.950	-43.950	0.000	0.000	0.000	0.000
267	A	276	GLU	-1	-0.920	-0.958	14.406	-28.168	-28.168	0.000	0.000	0.000	0.000
268	A	277	ALA	0	-0.049	-0.023	14.568	1.108	1.108	0.000	0.000	0.000	0.000
269	A	278	TRP	0	-0.012	-0.019	7.689	1.053	1.053	0.000	0.000	0.000	0.000
270	A	279	PRO	0	0.054	0.025	9.618	-5.078	-5.078	0.000	0.000	0.000	0.000
271	A	280	GLU	-1	-0.996	-0.992	5.906	-64.004	-64.004	0.000	0.000	0.000	0.000
273	A	282	SER	0	-0.003	-0.018	6.251	-0.023	-0.023	0.000	0.000	0.000	0.000
274	A	283	PRO	0	0.006	0.014	7.325	-3.879	-3.879	0.000	0.000	0.000	0.000
275	A	284	ARG	0	-0.099	-0.052	7.751	5.930	5.930	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:LYS)