FMO DATABASE

FMODB ID: RMKG8

Calculation Name: 4X22-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-(2-methoxyethoxy)ethanol | 1,2-ethanediol

Ligand 3-letter code: PG0 | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4X22

Chain ID: A

ChEMBL ID:

UniProt ID: Q8F5I5

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	249
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3185723.283509
FMO2-HF: Nuclear repulsion	3091312.790349
FMO2-HF: Total energy	-94410.49316
FMO2-MP2: Total energy	-94688.39099

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:3:ARG)

Summations of interaction energy for fragment #1(A:3:ARG)

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.
-450.311	-447.125	59.617	-27.769	-35.034	-0.325

Interaction energy analysis for fragmet #1(A:3:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.588 / q_NPA : 1.780

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	5	THR	0	0.096	0.065	3.234	-5.359	-3.482	0.062	-0.796	-1.142	-0.002
191	A	193	ARG	1	0.768	0.845	2.194	110.004	112.649	2.395	-1.303	-3.737	-0.002
206	A	208	GLU	-1	-0.776	-0.895	1.877	-137.446	-137.999	8.150	-3.524	-4.073	-0.049
207	A	209	SER	0	-0.096	-0.058	1.828	-41.116	-41.836	12.631	-5.785	-6.126	-0.071
208	A	210	ILE	0	0.004	0.005	2.452	-15.438	-11.450	2.323	-2.646	-3.666	-0.037
209	A	211	SER	0	-0.031	-0.035	2.314	-18.733	-16.869	3.306	-1.847	-3.323	-0.024
210	A	212	ILE	0	-0.010	-0.005	3.515	14.454	14.666	0.016	0.110	-0.338	0.000
228	A	230	LYS	1	0.854	0.929	2.420	89.868	90.765	0.234	-0.313	-0.818	-0.001
229	A	231	ASP	-1	-0.790	-0.891	2.121	-120.260	-119.368	4.049	-2.106	-2.836	-0.028
230	A	232	ILE	0	-0.013	0.009	3.710	1.784	1.928	0.000	0.096	-0.239	0.000
231	A	233	ASP	-1	-0.718	-0.819	1.721	-167.814	-175.996	26.452	-9.603	-8.667	-0.111
232	A	234	GLY	0	0.043	0.000	4.444	3.752	3.874	-0.001	-0.052	-0.069	0.000
4	A	6	ILE	0	-0.048	-0.027	5.547	6.121	6.121	0.000	0.000	0.000	0.000
5	A	7	ILE	0	0.011	0.013	8.145	0.347	0.347	0.000	0.000	0.000	0.000
6	A	8	ALA	0	0.036	0.020	11.723	2.216	2.216	0.000	0.000	0.000	0.000
7	A	9	GLY	0	0.005	-0.014	13.506	0.708	0.708	0.000	0.000	0.000	0.000
8	A	10	ASN	0	0.028	0.006	17.247	1.392	1.392	0.000	0.000	0.000	0.000
9	A	11	TRP	0	0.013	-0.008	19.380	1.195	1.195	0.000	0.000	0.000	0.000
10	A	12	LYS	1	0.862	0.924	21.587	27.378	27.378	0.000	0.000	0.000	0.000
11	A	13	MET	0	0.031	0.028	24.399	0.326	0.326	0.000	0.000	0.000	0.000
12	A	14	ASN	0	-0.006	0.000	25.970	-0.053	-0.053	0.000	0.000	0.000	0.000
13	A	15	LEU	0	0.003	0.024	25.794	0.431	0.431	0.000	0.000	0.000	0.000
14	A	16	SER	0	-0.002	-0.034	29.470	0.219	0.219	0.000	0.000	0.000	0.000
15	A	17	LEU	0	0.043	0.014	31.022	-0.462	-0.462	0.000	0.000	0.000	0.000
16	A	18	LYS	1	0.964	0.978	31.855	16.427	16.427	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.833	-0.882	29.956	-19.096	-19.096	0.000	0.000	0.000	0.000
18	A	20	ALA	0	0.015	0.011	27.353	-0.574	-0.574	0.000	0.000	0.000	0.000
19	A	21	VAL	0	0.023	0.012	27.396	-0.649	-0.649	0.000	0.000	0.000	0.000
20	A	22	PHE	0	-0.021	-0.005	29.357	-0.251	-0.251	0.000	0.000	0.000	0.000
21	A	23	LEU	0	-0.036	-0.001	23.723	-0.220	-0.220	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.032	0.014	24.597	-0.848	-0.848	0.000	0.000	0.000	0.000
23	A	25	HIS	0	0.038	0.017	25.294	-0.979	-0.979	0.000	0.000	0.000	0.000
24	A	26	SER	0	-0.004	-0.016	26.607	-0.305	-0.305	0.000	0.000	0.000	0.000
25	A	27	ILE	0	-0.049	-0.033	20.558	-0.706	-0.706	0.000	0.000	0.000	0.000
26	A	28	ARG	1	0.849	0.922	22.446	22.650	22.650	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.942	-0.968	24.083	-21.054	-21.054	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.906	0.959	22.670	23.616	23.616	0.000	0.000	0.000	0.000
29	A	31	ILE	0	0.006	0.001	17.438	-0.544	-0.544	0.000	0.000	0.000	0.000
30	A	32	PRO	0	0.016	0.026	18.487	-1.728	-1.728	0.000	0.000	0.000	0.000
31	A	33	SER	0	0.017	0.019	18.798	-0.922	-0.922	0.000	0.000	0.000	0.000
32	A	34	ILE	0	-0.064	-0.037	18.411	0.227	0.227	0.000	0.000	0.000	0.000
33	A	35	SER	0	-0.021	-0.016	14.360	-1.066	-1.066	0.000	0.000	0.000	0.000
34	A	36	LYS	1	0.847	0.926	13.701	30.255	30.255	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.876	-0.931	8.440	-49.947	-49.947	0.000	0.000	0.000	0.000
36	A	38	LYS	1	0.781	0.888	8.759	39.382	39.382	0.000	0.000	0.000	0.000
37	A	39	VAL	0	0.016	-0.004	8.374	3.876	3.876	0.000	0.000	0.000	0.000
38	A	40	SER	0	0.009	0.010	10.702	0.210	0.210	0.000	0.000	0.000	0.000
39	A	41	MET	0	-0.020	-0.003	11.297	0.502	0.502	0.000	0.000	0.000	0.000
40	A	42	VAL	0	-0.013	-0.001	14.790	0.383	0.383	0.000	0.000	0.000	0.000
41	A	43	PHE	0	0.040	0.019	14.511	-0.065	-0.065	0.000	0.000	0.000	0.000
42	A	44	PRO	0	0.016	0.014	19.837	0.803	0.803	0.000	0.000	0.000	0.000
43	A	45	SER	0	0.012	-0.009	23.627	-0.115	-0.115	0.000	0.000	0.000	0.000
44	A	46	THR	0	0.020	-0.010	26.364	0.020	0.020	0.000	0.000	0.000	0.000
45	A	47	LEU	0	-0.018	0.001	27.262	0.127	0.127	0.000	0.000	0.000	0.000
46	A	48	HIS	0	-0.007	-0.023	27.689	0.696	0.696	0.000	0.000	0.000	0.000
47	A	49	LEU	0	-0.024	0.006	23.172	-0.106	-0.106	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.795	-0.889	26.623	-19.108	-19.108	0.000	0.000	0.000	0.000
49	A	51	ASN	0	-0.039	-0.025	29.052	-0.053	-0.053	0.000	0.000	0.000	0.000
50	A	52	VAL	0	0.031	-0.003	24.010	-0.072	-0.072	0.000	0.000	0.000	0.000
51	A	53	SER	0	-0.040	-0.018	24.388	-0.858	-0.858	0.000	0.000	0.000	0.000
52	A	54	LYS	1	0.904	0.941	25.426	18.404	18.404	0.000	0.000	0.000	0.000
53	A	55	ILE	0	-0.059	-0.005	26.466	0.287	0.287	0.000	0.000	0.000	0.000
54	A	56	LEU	0	-0.035	-0.029	21.114	-0.190	-0.190	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.864	-0.903	22.563	-23.164	-23.164	0.000	0.000	0.000	0.000
56	A	58	GLY	0	0.007	0.012	23.086	0.620	0.620	0.000	0.000	0.000	0.000
57	A	59	SER	0	-0.081	-0.061	21.207	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	60	SER	0	0.025	0.002	15.743	0.326	0.326	0.000	0.000	0.000	0.000
59	A	61	VAL	0	-0.043	-0.013	16.001	-2.207	-2.207	0.000	0.000	0.000	0.000
60	A	62	ILE	0	0.022	0.013	12.606	1.239	1.239	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.031	0.008	16.774	-0.277	-0.277	0.000	0.000	0.000	0.000
62	A	64	GLY	0	0.007	0.000	17.783	-0.511	-0.511	0.000	0.000	0.000	0.000
63	A	65	ALA	0	0.016	0.001	18.711	1.072	1.072	0.000	0.000	0.000	0.000
64	A	66	GLN	0	-0.071	-0.068	19.895	-0.617	-0.617	0.000	0.000	0.000	0.000
65	A	67	ASN	0	0.007	0.009	21.593	-0.769	-0.769	0.000	0.000	0.000	0.000
66	A	68	CYS	0	-0.055	-0.009	22.703	-0.233	-0.233	0.000	0.000	0.000	0.000
67	A	69	TYR	0	0.049	0.032	24.334	-0.328	-0.328	0.000	0.000	0.000	0.000
68	A	70	HIS	1	0.843	0.923	24.782	21.310	21.310	0.000	0.000	0.000	0.000
69	A	71	SER	0	-0.028	-0.030	25.972	0.673	0.673	0.000	0.000	0.000	0.000
70	A	72	GLY	0	0.074	0.067	27.941	-0.509	-0.509	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.046	-0.028	29.530	0.323	0.323	0.000	0.000	0.000	0.000
72	A	74	ALA	0	0.016	0.012	32.653	0.444	0.444	0.000	0.000	0.000	0.000
73	A	75	ALA	0	-0.012	-0.003	34.849	-0.105	-0.105	0.000	0.000	0.000	0.000
74	A	76	PHE	0	0.010	0.000	32.508	0.120	0.120	0.000	0.000	0.000	0.000
75	A	77	THR	0	0.013	-0.010	33.853	-0.376	-0.376	0.000	0.000	0.000	0.000
76	A	78	GLY	0	-0.003	0.006	34.351	0.036	0.036	0.000	0.000	0.000	0.000
77	A	79	GLU	-1	-0.913	-0.942	28.369	-21.402	-21.402	0.000	0.000	0.000	0.000
78	A	80	THR	0	-0.036	-0.025	26.855	0.208	0.208	0.000	0.000	0.000	0.000
79	A	81	SER	0	0.004	-0.014	26.963	-0.749	-0.749	0.000	0.000	0.000	0.000
80	A	82	PRO	0	0.041	-0.012	22.651	0.004	0.004	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.836	-0.897	24.637	-21.419	-21.419	0.000	0.000	0.000	0.000
82	A	84	GLN	0	0.059	0.021	27.403	-0.301	-0.301	0.000	0.000	0.000	0.000
83	A	85	LEU	0	-0.055	-0.016	22.253	-0.071	-0.071	0.000	0.000	0.000	0.000
84	A	86	LYS	1	0.860	0.918	22.163	24.987	24.987	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.957	-0.960	24.474	-19.209	-19.209	0.000	0.000	0.000	0.000
86	A	88	ILE	0	-0.034	-0.013	25.440	0.105	0.105	0.000	0.000	0.000	0.000
87	A	89	GLY	0	0.045	0.031	23.349	-0.351	-0.351	0.000	0.000	0.000	0.000
88	A	90	VAL	0	-0.039	-0.004	20.728	-1.440	-1.440	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.881	0.922	17.723	30.127	30.127	0.000	0.000	0.000	0.000
90	A	92	VAL	0	0.007	-0.003	13.845	-1.649	-1.649	0.000	0.000	0.000	0.000
91	A	93	VAL	0	-0.008	-0.004	16.217	1.911	1.911	0.000	0.000	0.000	0.000
92	A	94	MET	0	-0.063	-0.002	16.115	-1.698	-1.698	0.000	0.000	0.000	0.000
93	A	95	VAL	0	-0.002	-0.005	16.590	1.912	1.912	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.073	0.019	16.851	-1.638	-1.638	0.000	0.000	0.000	0.000
95	A	97	HIS	0	-0.017	0.003	17.758	0.456	0.456	0.000	0.000	0.000	0.000
96	A	98	SER	0	-0.024	-0.049	19.176	1.965	1.965	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.813	-0.892	21.102	-23.869	-23.869	0.000	0.000	0.000	0.000
98	A	100	ARG	1	0.884	0.925	22.550	24.333	24.333	0.000	0.000	0.000	0.000
99	A	101	ARG	1	0.810	0.882	17.462	30.338	30.338	0.000	0.000	0.000	0.000
100	A	102	GLN	0	-0.038	-0.009	24.159	0.208	0.208	0.000	0.000	0.000	0.000
101	A	103	PHE	0	-0.024	-0.025	26.830	0.822	0.822	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.051	-0.022	27.056	0.555	0.555	0.000	0.000	0.000	0.000
103	A	105	GLY	0	0.020	0.031	28.270	0.243	0.243	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.843	-0.906	23.665	-24.116	-24.116	0.000	0.000	0.000	0.000
105	A	107	SER	0	0.053	0.021	24.077	-0.988	-0.988	0.000	0.000	0.000	0.000
106	A	108	ASN	0	0.052	0.000	20.950	-1.182	-1.182	0.000	0.000	0.000	0.000
107	A	109	PHE	0	0.022	0.015	21.672	-0.823	-0.823	0.000	0.000	0.000	0.000
108	A	110	PHE	0	0.013	0.014	24.145	-0.279	-0.279	0.000	0.000	0.000	0.000
109	A	111	CYS	0	-0.013	-0.013	19.303	-0.484	-0.484	0.000	0.000	0.000	0.000
110	A	112	ASN	0	-0.042	-0.027	19.364	0.248	0.248	0.000	0.000	0.000	0.000
111	A	113	ASP	-1	-0.834	-0.916	20.910	-23.059	-23.059	0.000	0.000	0.000	0.000
112	A	114	LYS	1	0.757	0.868	21.220	24.478	24.478	0.000	0.000	0.000	0.000
113	A	115	ILE	0	-0.021	-0.005	15.810	-0.364	-0.364	0.000	0.000	0.000	0.000
114	A	116	ARG	1	0.857	0.919	18.247	26.478	26.478	0.000	0.000	0.000	0.000
115	A	117	PHE	0	0.011	0.001	20.560	-0.222	-0.222	0.000	0.000	0.000	0.000
116	A	118	LEU	0	0.021	0.005	18.040	0.151	0.151	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.027	-0.009	13.522	-0.200	-0.200	0.000	0.000	0.000	0.000
118	A	120	LYS	0	-0.022	0.001	17.417	-0.190	-0.190	0.000	0.000	0.000	0.000
119	A	121	ASN	0	-0.046	-0.016	20.697	1.330	1.330	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.917	-0.954	17.660	-27.025	-27.025	0.000	0.000	0.000	0.000
121	A	123	PHE	0	-0.027	-0.010	17.170	-0.278	-0.278	0.000	0.000	0.000	0.000
122	A	124	THR	0	-0.042	-0.013	10.943	-2.319	-2.319	0.000	0.000	0.000	0.000
123	A	125	VAL	0	-0.016	-0.014	12.589	2.299	2.299	0.000	0.000	0.000	0.000
124	A	126	LEU	0	0.006	0.000	11.251	-3.229	-3.229	0.000	0.000	0.000	0.000
125	A	127	TYR	0	-0.027	-0.039	12.130	3.663	3.663	0.000	0.000	0.000	0.000
126	A	128	CYS	0	-0.047	-0.010	12.299	-3.104	-3.104	0.000	0.000	0.000	0.000
127	A	129	VAL	0	0.020	0.018	12.484	1.884	1.884	0.000	0.000	0.000	0.000
128	A	130	GLY	0	0.033	-0.005	15.113	-1.500	-1.500	0.000	0.000	0.000	0.000
129	A	131	GLU	-1	-0.729	-0.781	17.505	-29.956	-29.956	0.000	0.000	0.000	0.000
130	A	132	THR	0	-0.010	-0.040	20.677	0.153	0.153	0.000	0.000	0.000	0.000
131	A	133	LEU	0	-0.006	-0.007	23.899	-0.300	-0.300	0.000	0.000	0.000	0.000
132	A	134	SER	0	0.020	0.018	25.541	0.051	0.051	0.000	0.000	0.000	0.000
133	A	135	GLU	-1	-0.797	-0.866	23.873	-24.304	-24.304	0.000	0.000	0.000	0.000
134	A	136	ARG	1	0.871	0.920	16.891	29.760	29.760	0.000	0.000	0.000	0.000
135	A	137	GLU	-1	-0.887	-0.961	23.775	-20.302	-20.302	0.000	0.000	0.000	0.000
136	A	138	SER	0	-0.065	-0.035	27.315	0.817	0.817	0.000	0.000	0.000	0.000
137	A	139	GLY	0	-0.002	0.005	24.604	0.197	0.197	0.000	0.000	0.000	0.000
138	A	140	LYS	1	0.911	0.956	23.991	20.498	20.498	0.000	0.000	0.000	0.000
139	A	141	THR	0	-0.031	-0.037	17.525	-0.082	-0.082	0.000	0.000	0.000	0.000
140	A	142	LEU	0	0.005	-0.003	16.862	-1.121	-1.121	0.000	0.000	0.000	0.000
141	A	143	GLU	-1	-0.873	-0.933	19.337	-23.405	-23.405	0.000	0.000	0.000	0.000
142	A	144	VAL	0	0.012	0.015	20.011	-0.282	-0.282	0.000	0.000	0.000	0.000
143	A	145	LEU	0	-0.004	0.003	14.895	-0.643	-0.643	0.000	0.000	0.000	0.000
144	A	146	SER	0	-0.012	-0.020	16.454	-0.674	-0.674	0.000	0.000	0.000	0.000
145	A	147	SER	0	-0.007	-0.012	17.752	-0.030	-0.030	0.000	0.000	0.000	0.000
146	A	148	GLN	0	0.005	-0.009	17.310	-1.455	-1.455	0.000	0.000	0.000	0.000
147	A	149	ILE	0	0.014	0.027	12.304	-0.628	-0.628	0.000	0.000	0.000	0.000
148	A	150	ARG	0	-0.035	-0.026	15.255	0.688	0.688	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.927	-0.963	18.392	-23.556	-23.556	0.000	0.000	0.000	0.000
150	A	152	GLY	0	0.037	0.022	17.755	0.528	0.528	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.000	-0.005	12.291	-0.277	-0.277	0.000	0.000	0.000	0.000
152	A	154	LYS	1	0.922	0.976	16.822	26.170	26.170	0.000	0.000	0.000	0.000
153	A	155	GLY	0	0.049	0.012	20.260	0.696	0.696	0.000	0.000	0.000	0.000
154	A	156	ILE	0	-0.045	0.003	15.522	0.983	0.983	0.000	0.000	0.000	0.000
155	A	157	ASP	-1	-0.812	-0.907	17.598	-32.513	-32.513	0.000	0.000	0.000	0.000
156	A	158	SER	0	-0.014	-0.011	14.343	-1.330	-1.330	0.000	0.000	0.000	0.000
157	A	159	VAL	0	0.002	0.001	13.467	-3.344	-3.344	0.000	0.000	0.000	0.000
158	A	160	PHE	0	0.019	-0.002	13.579	-1.483	-1.483	0.000	0.000	0.000	0.000
159	A	161	PHE	0	-0.001	-0.008	9.821	-1.509	-1.509	0.000	0.000	0.000	0.000
160	A	162	SER	0	-0.021	0.003	8.203	-4.487	-4.487	0.000	0.000	0.000	0.000
161	A	163	ASN	0	-0.046	-0.020	8.479	-5.294	-5.294	0.000	0.000	0.000	0.000
162	A	164	LEU	0	-0.014	0.000	9.546	2.901	2.901	0.000	0.000	0.000	0.000
163	A	165	ILE	0	-0.043	-0.025	7.259	-6.664	-6.664	0.000	0.000	0.000	0.000
164	A	166	LEU	0	0.013	0.010	7.331	5.526	5.526	0.000	0.000	0.000	0.000
165	A	167	ALA	0	0.013	0.001	8.449	-3.611	-3.611	0.000	0.000	0.000	0.000
166	A	168	TYR	0	0.008	-0.015	10.860	2.780	2.780	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.754	-0.843	12.575	-31.073	-31.073	0.000	0.000	0.000	0.000
168	A	170	PRO	0	-0.018	0.008	15.233	1.149	1.149	0.000	0.000	0.000	0.000
169	A	171	VAL	0	0.037	-0.001	17.565	1.409	1.409	0.000	0.000	0.000	0.000
170	A	172	TRP	0	-0.042	-0.022	17.597	1.960	1.960	0.000	0.000	0.000	0.000
171	A	173	ALA	0	-0.013	0.012	19.972	1.074	1.074	0.000	0.000	0.000	0.000
172	A	174	ILE	0	-0.060	-0.022	19.050	0.201	0.201	0.000	0.000	0.000	0.000
173	A	175	GLY	0	-0.007	-0.005	22.894	0.696	0.696	0.000	0.000	0.000	0.000
174	A	176	THR	0	-0.040	-0.027	24.909	0.862	0.862	0.000	0.000	0.000	0.000
175	A	177	GLY	0	-0.017	0.002	26.623	0.617	0.617	0.000	0.000	0.000	0.000
176	A	178	LYS	1	0.854	0.923	23.938	21.414	21.414	0.000	0.000	0.000	0.000
177	A	179	VAL	0	0.010	-0.007	20.984	-0.380	-0.380	0.000	0.000	0.000	0.000
178	A	180	ALA	0	-0.004	0.007	16.787	0.077	0.077	0.000	0.000	0.000	0.000
179	A	181	THR	0	-0.002	-0.008	16.812	-0.700	-0.700	0.000	0.000	0.000	0.000
180	A	182	PRO	0	0.057	0.019	12.109	-0.821	-0.821	0.000	0.000	0.000	0.000
181	A	183	SER	0	0.068	0.030	11.735	-1.645	-1.645	0.000	0.000	0.000	0.000
182	A	184	GLN	0	-0.008	-0.007	13.062	-0.617	-0.617	0.000	0.000	0.000	0.000
183	A	185	ALA	0	-0.021	0.008	11.076	0.404	0.404	0.000	0.000	0.000	0.000
184	A	186	GLN	0	0.018	0.004	6.349	-6.035	-6.035	0.000	0.000	0.000	0.000
185	A	187	GLU	-1	-0.844	-0.937	8.807	-48.276	-48.276	0.000	0.000	0.000	0.000
186	A	188	VAL	0	-0.040	-0.010	11.277	0.879	0.879	0.000	0.000	0.000	0.000
187	A	189	HIS	0	-0.025	-0.032	6.043	6.135	6.135	0.000	0.000	0.000	0.000
188	A	190	SER	0	-0.028	0.005	7.292	-4.766	-4.766	0.000	0.000	0.000	0.000
189	A	191	PHE	0	0.003	0.000	8.213	0.013	0.013	0.000	0.000	0.000	0.000
190	A	192	ILE	0	0.004	-0.004	8.795	0.919	0.919	0.000	0.000	0.000	0.000
192	A	194	LYS	1	0.884	0.929	7.970	40.045	40.045	0.000	0.000	0.000	0.000
193	A	195	GLU	-1	-0.839	-0.865	10.425	-32.130	-32.130	0.000	0.000	0.000	0.000
194	A	196	ILE	0	0.013	-0.001	8.412	1.827	1.827	0.000	0.000	0.000	0.000
195	A	197	SER	0	-0.078	-0.053	9.206	2.036	2.036	0.000	0.000	0.000	0.000
196	A	198	GLY	0	-0.004	-0.001	10.968	1.775	1.775	0.000	0.000	0.000	0.000
197	A	199	LEU	0	-0.046	-0.013	12.630	2.121	2.121	0.000	0.000	0.000	0.000
198	A	200	PHE	0	-0.012	-0.007	11.990	1.784	1.784	0.000	0.000	0.000	0.000
199	A	201	VAL	0	0.018	0.007	15.696	-1.657	-1.657	0.000	0.000	0.000	0.000
200	A	202	GLY	0	0.033	0.009	14.691	0.130	0.130	0.000	0.000	0.000	0.000
201	A	203	ALA	0	-0.008	0.014	11.721	-2.514	-2.514	0.000	0.000	0.000	0.000
202	A	204	SER	0	0.028	0.014	9.595	-4.773	-4.773	0.000	0.000	0.000	0.000
203	A	205	SER	0	0.051	0.020	7.579	-6.520	-6.520	0.000	0.000	0.000	0.000
204	A	206	ILE	0	0.031	0.043	6.793	-8.962	-8.962	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.047	-0.014	5.608	-8.411	-8.411	0.000	0.000	0.000	0.000
211	A	213	LEU	0	-0.051	-0.009	5.545	-3.120	-3.120	0.000	0.000	0.000	0.000
212	A	214	TYR	0	0.076	0.016	8.429	4.323	4.323	0.000	0.000	0.000	0.000
213	A	215	GLY	0	-0.013	-0.005	11.090	1.043	1.043	0.000	0.000	0.000	0.000
214	A	216	GLY	0	0.038	0.013	14.631	2.328	2.328	0.000	0.000	0.000	0.000
215	A	217	SER	0	-0.063	-0.034	16.643	0.250	0.250	0.000	0.000	0.000	0.000
216	A	218	VAL	0	0.024	0.027	13.949	-0.445	-0.445	0.000	0.000	0.000	0.000
217	A	219	LYS	1	0.829	0.883	16.679	28.426	28.426	0.000	0.000	0.000	0.000
218	A	220	PRO	0	0.034	0.009	17.640	-1.071	-1.071	0.000	0.000	0.000	0.000
219	A	221	ASP	-1	-0.859	-0.903	19.021	-27.567	-27.567	0.000	0.000	0.000	0.000
220	A	222	ASN	0	0.036	0.011	16.506	-0.395	-0.395	0.000	0.000	0.000	0.000
221	A	223	ILE	0	0.005	0.018	12.006	-1.886	-1.886	0.000	0.000	0.000	0.000
222	A	224	GLN	0	0.011	-0.014	12.056	-3.863	-3.863	0.000	0.000	0.000	0.000
223	A	225	ASP	-1	-0.830	-0.912	12.275	-36.545	-36.545	0.000	0.000	0.000	0.000
224	A	226	LEU	0	-0.078	-0.030	10.641	-1.095	-1.095	0.000	0.000	0.000	0.000
225	A	227	LEU	0	-0.018	-0.020	7.642	-3.422	-3.422	0.000	0.000	0.000	0.000
226	A	228	LYS	1	0.805	0.919	7.580	36.199	36.199	0.000	0.000	0.000	0.000
227	A	229	GLU	-1	-0.897	-0.953	7.623	-43.641	-43.641	0.000	0.000	0.000	0.000
233	A	235	GLY	0	-0.029	-0.009	8.181	1.168	1.168	0.000	0.000	0.000	0.000
234	A	236	LEU	0	-0.030	-0.015	11.347	0.074	0.074	0.000	0.000	0.000	0.000
235	A	237	VAL	0	-0.009	-0.009	13.764	1.753	1.753	0.000	0.000	0.000	0.000
236	A	238	GLY	0	0.077	0.041	16.751	1.096	1.096	0.000	0.000	0.000	0.000
237	A	239	GLY	0	0.055	0.022	20.482	-0.111	-0.111	0.000	0.000	0.000	0.000
238	A	240	ALA	0	0.012	0.010	19.947	0.582	0.582	0.000	0.000	0.000	0.000
239	A	241	SER	0	-0.015	-0.012	18.491	0.119	0.119	0.000	0.000	0.000	0.000
240	A	242	GLN	0	-0.059	-0.037	20.416	0.972	0.972	0.000	0.000	0.000	0.000
241	A	243	LYS	1	0.972	0.975	23.745	22.334	22.334	0.000	0.000	0.000	0.000
242	A	244	ILE	0	0.055	0.032	22.801	-0.759	-0.759	0.000	0.000	0.000	0.000
243	A	245	SER	0	-0.039	-0.021	23.426	-0.397	-0.397	0.000	0.000	0.000	0.000
244	A	246	SER	0	-0.056	-0.038	22.550	0.048	0.048	0.000	0.000	0.000	0.000
245	A	247	PHE	0	0.052	0.028	16.403	-0.925	-0.925	0.000	0.000	0.000	0.000
246	A	248	ALA	0	0.019	-0.008	18.468	-1.445	-1.445	0.000	0.000	0.000	0.000
247	A	249	GLY	0	-0.016	-0.008	19.397	-0.735	-0.735	0.000	0.000	0.000	0.000
248	A	250	LEU	0	-0.033	-0.022	15.030	-0.287	-0.287	0.000	0.000	0.000	0.000
249	A	251	PHE	-1	-0.849	-0.894	13.515	-40.596	-40.596	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:3:ARG)