FMO DATABASE

FMODB ID: LGR49

Calculation Name: 4P3F-A-Xray547

Preferred Name:

Target Type:

Ligand Name: di(hydroxyethyl)ether | 1,2-ethanediol

Ligand 3-letter code: PEG | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4P3F

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UHB9

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	197
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2382738.048611
FMO2-HF: Nuclear repulsion	2300470.936238
FMO2-HF: Total energy	-82267.112373
FMO2-MP2: Total energy	-82506.280381

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:48:ASP)

Summations of interaction energy for fragment #1(A:48:ASP)

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.
2.1	3.177	-0.008	-0.549	-0.52	0.002

Interaction energy analysis for fragmet #1(A:48:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.055 / q_NPA : -0.037

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	50	LEU	0	-0.056	-0.019	3.834	-4.649	-3.572	-0.008	-0.549	-0.520	0.002
4	A	51	SER	0	0.033	0.019	6.408	1.908	1.908	0.000	0.000	0.000	0.000
5	A	52	LEU	0	-0.056	-0.048	8.564	0.157	0.157	0.000	0.000	0.000	0.000
6	A	53	GLU	-1	-0.803	-0.887	12.321	-2.405	-2.405	0.000	0.000	0.000	0.000
7	A	54	ILE	0	-0.025	-0.018	14.781	0.268	0.268	0.000	0.000	0.000	0.000
8	A	55	LEU	0	0.005	0.008	17.727	0.126	0.126	0.000	0.000	0.000	0.000
9	A	56	GLN	0	0.063	0.021	17.637	0.208	0.208	0.000	0.000	0.000	0.000
10	A	57	ILE	0	-0.009	-0.006	15.031	0.121	0.121	0.000	0.000	0.000	0.000
11	A	58	ILE	0	-0.050	-0.016	19.567	0.131	0.131	0.000	0.000	0.000	0.000
12	A	59	LYS	1	0.925	0.978	22.825	0.980	0.980	0.000	0.000	0.000	0.000
13	A	60	GLU	-1	-0.868	-0.925	19.703	-1.637	-1.637	0.000	0.000	0.000	0.000
14	A	61	SER	0	-0.070	-0.055	22.292	0.072	0.072	0.000	0.000	0.000	0.000
15	A	62	GLN	0	-0.066	-0.062	24.988	0.129	0.129	0.000	0.000	0.000	0.000
16	A	63	GLN	0	-0.030	-0.017	26.986	0.125	0.125	0.000	0.000	0.000	0.000
17	A	64	GLN	0	-0.004	0.017	25.415	0.074	0.074	0.000	0.000	0.000	0.000
18	A	65	HIS	0	-0.037	-0.037	26.113	0.106	0.106	0.000	0.000	0.000	0.000
19	A	66	GLY	0	0.047	0.015	29.987	0.015	0.015	0.000	0.000	0.000	0.000
20	A	67	LEU	0	-0.043	-0.001	30.013	0.035	0.035	0.000	0.000	0.000	0.000
21	A	68	ARG	1	0.962	0.978	30.878	0.735	0.735	0.000	0.000	0.000	0.000
22	A	69	HIS	0	0.019	0.002	33.504	0.004	0.004	0.000	0.000	0.000	0.000
23	A	70	GLY	0	0.069	0.043	36.415	0.024	0.024	0.000	0.000	0.000	0.000
24	A	71	ASP	-1	-0.854	-0.920	35.663	-0.595	-0.595	0.000	0.000	0.000	0.000
25	A	72	PHE	0	0.050	0.006	33.797	-0.053	-0.053	0.000	0.000	0.000	0.000
26	A	73	GLN	0	0.007	0.004	33.334	-0.043	-0.043	0.000	0.000	0.000	0.000
27	A	74	ARG	1	0.882	0.958	32.050	0.671	0.671	0.000	0.000	0.000	0.000
28	A	75	TYR	0	-0.012	-0.029	25.721	-0.064	-0.064	0.000	0.000	0.000	0.000
29	A	76	ARG	1	0.860	0.925	28.885	0.563	0.563	0.000	0.000	0.000	0.000
30	A	77	GLY	0	0.006	0.018	29.676	-0.036	-0.036	0.000	0.000	0.000	0.000
31	A	78	TYR	0	-0.041	-0.030	22.566	-0.036	-0.036	0.000	0.000	0.000	0.000
32	A	79	CYS	0	0.015	0.012	24.794	-0.091	-0.091	0.000	0.000	0.000	0.000
33	A	80	SER	0	-0.025	-0.026	24.794	-0.073	-0.073	0.000	0.000	0.000	0.000
34	A	81	ARG	1	0.884	0.941	26.616	0.848	0.848	0.000	0.000	0.000	0.000
35	A	82	ARG	1	0.952	0.987	17.649	1.906	1.906	0.000	0.000	0.000	0.000
36	A	83	GLN	0	0.005	-0.018	21.676	0.005	0.005	0.000	0.000	0.000	0.000
37	A	84	ARG	1	0.908	0.960	22.522	0.835	0.835	0.000	0.000	0.000	0.000
38	A	85	ARG	1	0.959	0.982	21.342	1.383	1.383	0.000	0.000	0.000	0.000
39	A	86	LEU	0	0.029	0.032	16.349	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	87	ARG	1	1.010	1.003	18.610	1.026	1.026	0.000	0.000	0.000	0.000
41	A	88	LYS	1	0.952	0.981	21.172	0.955	0.955	0.000	0.000	0.000	0.000
42	A	89	THR	0	0.003	-0.005	15.747	0.041	0.041	0.000	0.000	0.000	0.000
43	A	90	LEU	0	-0.013	-0.003	14.537	-0.038	-0.038	0.000	0.000	0.000	0.000
44	A	91	ASN	0	0.000	-0.007	17.560	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	92	PHE	0	0.015	0.021	18.365	0.085	0.085	0.000	0.000	0.000	0.000
46	A	93	LYS	1	0.933	0.984	11.883	3.065	3.065	0.000	0.000	0.000	0.000
47	A	94	MET	0	-0.020	-0.010	16.463	0.046	0.046	0.000	0.000	0.000	0.000
48	A	95	GLY	0	0.020	0.019	18.573	0.130	0.130	0.000	0.000	0.000	0.000
49	A	96	ASN	0	-0.021	-0.026	19.270	0.223	0.223	0.000	0.000	0.000	0.000
50	A	97	ARG	1	0.894	0.955	16.306	1.002	1.002	0.000	0.000	0.000	0.000
51	A	98	HIS	0	0.020	0.014	17.709	0.011	0.011	0.000	0.000	0.000	0.000
52	A	99	LYS	1	0.892	0.951	20.272	0.669	0.669	0.000	0.000	0.000	0.000
53	A	100	PHE	0	0.048	0.022	19.251	-0.047	-0.047	0.000	0.000	0.000	0.000
54	A	101	THR	0	0.004	-0.010	16.671	-0.048	-0.048	0.000	0.000	0.000	0.000
55	A	102	GLY	0	0.017	0.020	17.018	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	103	LYS	1	0.852	0.931	11.492	1.516	1.516	0.000	0.000	0.000	0.000
57	A	104	LYS	1	0.984	0.985	13.163	-1.299	-1.299	0.000	0.000	0.000	0.000
58	A	105	VAL	0	0.001	0.014	9.051	0.041	0.041	0.000	0.000	0.000	0.000
59	A	106	THR	0	0.001	0.005	12.480	-0.141	-0.141	0.000	0.000	0.000	0.000
60	A	107	GLU	-1	-0.875	-0.941	11.381	-2.217	-2.217	0.000	0.000	0.000	0.000
61	A	108	ASP	-1	-0.770	-0.874	11.014	-2.543	-2.543	0.000	0.000	0.000	0.000
62	A	109	LEU	0	-0.032	-0.045	12.687	-0.403	-0.403	0.000	0.000	0.000	0.000
63	A	110	LEU	0	-0.003	0.006	9.800	-0.117	-0.117	0.000	0.000	0.000	0.000
64	A	111	THR	0	0.009	0.009	7.781	-0.628	-0.628	0.000	0.000	0.000	0.000
65	A	112	ASP	-1	-0.792	-0.898	7.016	-5.264	-5.264	0.000	0.000	0.000	0.000
66	A	113	ASN	0	0.017	0.001	8.774	0.797	0.797	0.000	0.000	0.000	0.000
67	A	114	ARG	1	0.881	0.921	10.664	3.993	3.993	0.000	0.000	0.000	0.000
68	A	115	TYR	0	0.033	0.010	13.819	0.398	0.398	0.000	0.000	0.000	0.000
69	A	116	LEU	0	0.044	0.029	11.337	0.268	0.268	0.000	0.000	0.000	0.000
70	A	117	LEU	0	0.024	0.009	14.879	0.342	0.342	0.000	0.000	0.000	0.000
71	A	118	LEU	0	-0.058	-0.031	16.659	0.283	0.283	0.000	0.000	0.000	0.000
72	A	119	VAL	0	0.066	0.040	18.878	0.176	0.176	0.000	0.000	0.000	0.000
73	A	120	LEU	0	0.035	0.033	18.246	0.146	0.146	0.000	0.000	0.000	0.000
74	A	121	MET	0	-0.060	-0.029	20.561	0.190	0.190	0.000	0.000	0.000	0.000
75	A	122	ASP	-1	-0.812	-0.881	22.995	-0.958	-0.958	0.000	0.000	0.000	0.000
76	A	123	ALA	0	-0.018	0.005	23.818	0.115	0.115	0.000	0.000	0.000	0.000
77	A	124	GLU	-1	-0.716	-0.803	23.810	-1.014	-1.014	0.000	0.000	0.000	0.000
78	A	125	ARG	1	0.805	0.869	26.350	1.060	1.060	0.000	0.000	0.000	0.000
79	A	126	ALA	0	-0.055	-0.025	28.659	0.076	0.076	0.000	0.000	0.000	0.000
80	A	127	TRP	0	0.110	0.038	28.771	0.066	0.066	0.000	0.000	0.000	0.000
81	A	128	SER	0	0.032	0.005	30.364	0.067	0.067	0.000	0.000	0.000	0.000
82	A	129	TYR	0	-0.063	-0.047	32.161	0.031	0.031	0.000	0.000	0.000	0.000
83	A	130	ALA	0	0.008	0.011	33.716	0.041	0.041	0.000	0.000	0.000	0.000
84	A	131	MET	0	-0.016	0.001	33.231	0.045	0.045	0.000	0.000	0.000	0.000
85	A	132	GLN	0	0.035	0.028	35.983	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	133	LEU	0	-0.063	-0.045	38.330	0.030	0.030	0.000	0.000	0.000	0.000
87	A	134	LYS	1	0.874	0.934	36.198	0.547	0.547	0.000	0.000	0.000	0.000
88	A	135	GLN	0	0.014	0.019	40.047	0.008	0.008	0.000	0.000	0.000	0.000
89	A	136	GLU	-1	-0.871	-0.906	41.766	-0.417	-0.417	0.000	0.000	0.000	0.000
90	A	137	ALA	0	0.083	0.040	44.318	0.006	0.006	0.000	0.000	0.000	0.000
91	A	138	ASN	0	-0.075	-0.063	45.919	0.018	0.018	0.000	0.000	0.000	0.000
92	A	139	THR	0	0.055	0.038	48.234	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	140	GLU	-1	-0.756	-0.857	47.205	-0.324	-0.324	0.000	0.000	0.000	0.000
94	A	141	PRO	0	-0.020	-0.010	47.962	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	142	ARG	1	0.969	0.974	47.495	0.292	0.292	0.000	0.000	0.000	0.000
96	A	143	LYS	1	0.817	0.901	43.177	0.389	0.389	0.000	0.000	0.000	0.000
97	A	144	ARG	1	0.929	0.950	42.976	0.312	0.312	0.000	0.000	0.000	0.000
98	A	145	PHE	0	0.043	0.025	41.918	-0.022	-0.022	0.000	0.000	0.000	0.000
99	A	146	HIS	0	0.012	0.004	40.725	-0.024	-0.024	0.000	0.000	0.000	0.000
100	A	147	LEU	0	0.008	0.007	37.513	-0.036	-0.036	0.000	0.000	0.000	0.000
101	A	148	LEU	0	0.048	0.029	37.154	-0.041	-0.041	0.000	0.000	0.000	0.000
102	A	149	SER	0	-0.040	-0.029	36.462	-0.028	-0.028	0.000	0.000	0.000	0.000
103	A	150	ARG	1	0.843	0.931	34.384	0.552	0.552	0.000	0.000	0.000	0.000
104	A	151	LEU	0	0.037	0.022	32.643	-0.055	-0.055	0.000	0.000	0.000	0.000
105	A	152	ARG	1	1.007	1.009	31.701	0.489	0.489	0.000	0.000	0.000	0.000
106	A	153	LYS	1	0.843	0.909	29.482	0.776	0.776	0.000	0.000	0.000	0.000
107	A	154	ALA	0	0.009	-0.001	28.183	-0.056	-0.056	0.000	0.000	0.000	0.000
108	A	155	VAL	0	0.052	0.031	26.942	-0.078	-0.078	0.000	0.000	0.000	0.000
109	A	156	LYS	1	0.805	0.882	26.755	0.613	0.613	0.000	0.000	0.000	0.000
110	A	157	HIS	0	0.025	0.024	24.298	0.040	0.040	0.000	0.000	0.000	0.000
111	A	158	ALA	0	0.000	0.012	22.770	-0.129	-0.129	0.000	0.000	0.000	0.000
112	A	159	GLU	-1	-0.760	-0.871	22.033	-0.815	-0.815	0.000	0.000	0.000	0.000
113	A	160	GLU	-1	-0.962	-0.980	21.278	-1.226	-1.226	0.000	0.000	0.000	0.000
114	A	161	LEU	0	-0.030	-0.018	16.334	-0.130	-0.130	0.000	0.000	0.000	0.000
115	A	162	GLU	-1	-0.810	-0.906	17.468	-1.240	-1.240	0.000	0.000	0.000	0.000
116	A	163	ARG	1	0.965	0.988	17.777	0.879	0.879	0.000	0.000	0.000	0.000
117	A	164	LEU	0	-0.074	-0.034	15.677	-0.077	-0.077	0.000	0.000	0.000	0.000
118	A	165	CYS	0	-0.060	-0.031	13.493	-0.474	-0.474	0.000	0.000	0.000	0.000
119	A	166	GLU	-1	-0.861	-0.920	13.475	-1.096	-1.096	0.000	0.000	0.000	0.000
120	A	167	SER	0	0.011	0.009	11.369	0.075	0.075	0.000	0.000	0.000	0.000
121	A	168	ASN	0	0.038	0.017	8.876	-0.824	-0.824	0.000	0.000	0.000	0.000
122	A	169	ARG	1	0.838	0.890	6.567	3.102	3.102	0.000	0.000	0.000	0.000
123	A	170	VAL	0	-0.037	-0.009	6.540	-2.868	-2.868	0.000	0.000	0.000	0.000
124	A	171	ASP	-1	-0.743	-0.848	6.831	-4.311	-4.311	0.000	0.000	0.000	0.000
125	A	172	ALA	0	0.035	-0.007	8.357	0.537	0.537	0.000	0.000	0.000	0.000
126	A	173	LYS	1	0.883	0.970	10.922	2.645	2.645	0.000	0.000	0.000	0.000
127	A	174	THR	0	0.005	-0.032	10.521	0.183	0.183	0.000	0.000	0.000	0.000
128	A	175	LYS	1	0.771	0.883	10.938	2.432	2.432	0.000	0.000	0.000	0.000
129	A	176	LEU	0	0.016	0.018	14.734	0.235	0.235	0.000	0.000	0.000	0.000
130	A	177	GLU	-1	-0.742	-0.871	15.243	-1.701	-1.701	0.000	0.000	0.000	0.000
131	A	178	ALA	0	-0.023	-0.017	16.983	0.154	0.154	0.000	0.000	0.000	0.000
132	A	179	GLN	0	-0.020	-0.003	18.236	0.198	0.198	0.000	0.000	0.000	0.000
133	A	180	ALA	0	0.019	0.013	20.704	0.137	0.137	0.000	0.000	0.000	0.000
134	A	181	TYR	0	-0.016	-0.029	21.292	0.085	0.085	0.000	0.000	0.000	0.000
135	A	182	THR	0	0.006	-0.039	22.779	0.064	0.064	0.000	0.000	0.000	0.000
136	A	183	ALA	0	-0.025	0.016	24.777	0.089	0.089	0.000	0.000	0.000	0.000
137	A	184	TYR	0	0.009	-0.027	26.117	0.056	0.056	0.000	0.000	0.000	0.000
138	A	185	LEU	0	-0.033	-0.020	25.688	0.067	0.067	0.000	0.000	0.000	0.000
139	A	186	SER	0	-0.046	-0.037	28.399	0.058	0.058	0.000	0.000	0.000	0.000
140	A	187	GLY	0	0.031	0.023	30.486	0.049	0.049	0.000	0.000	0.000	0.000
141	A	188	MET	0	-0.002	-0.008	31.808	0.054	0.054	0.000	0.000	0.000	0.000
142	A	189	LEU	0	-0.074	-0.036	33.060	0.031	0.031	0.000	0.000	0.000	0.000
143	A	190	ARG	1	0.841	0.914	34.523	0.457	0.457	0.000	0.000	0.000	0.000
144	A	191	PHE	0	-0.007	0.004	36.258	0.028	0.028	0.000	0.000	0.000	0.000
145	A	192	GLU	-1	-0.843	-0.922	37.370	-0.440	-0.440	0.000	0.000	0.000	0.000
146	A	193	HIS	0	-0.075	-0.025	39.265	0.015	0.015	0.000	0.000	0.000	0.000
147	A	194	GLN	0	0.009	0.002	41.114	0.029	0.029	0.000	0.000	0.000	0.000
148	A	195	GLU	-1	-0.832	-0.894	38.945	-0.380	-0.380	0.000	0.000	0.000	0.000
149	A	196	TRP	0	0.074	0.008	38.959	-0.026	-0.026	0.000	0.000	0.000	0.000
150	A	197	LYS	1	1.015	1.005	38.773	0.238	0.238	0.000	0.000	0.000	0.000
151	A	198	ALA	0	0.044	0.022	35.527	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	199	ALA	0	-0.017	-0.013	34.234	-0.034	-0.034	0.000	0.000	0.000	0.000
153	A	200	ILE	0	0.008	0.001	34.098	-0.033	-0.033	0.000	0.000	0.000	0.000
154	A	201	GLU	-1	-0.954	-0.957	31.814	-0.388	-0.388	0.000	0.000	0.000	0.000
155	A	202	ALA	0	-0.025	-0.006	29.929	-0.028	-0.028	0.000	0.000	0.000	0.000
156	A	203	PHE	0	0.039	-0.012	29.197	-0.053	-0.053	0.000	0.000	0.000	0.000
157	A	204	ASN	0	0.055	0.025	30.012	-0.033	-0.033	0.000	0.000	0.000	0.000
158	A	205	LYS	1	0.916	0.989	23.233	0.761	0.761	0.000	0.000	0.000	0.000
159	A	206	CYS	0	-0.092	-0.044	25.427	-0.046	-0.046	0.000	0.000	0.000	0.000
160	A	207	LYS	1	0.992	0.998	25.419	0.378	0.378	0.000	0.000	0.000	0.000
161	A	208	THR	0	-0.004	-0.014	25.253	0.004	0.004	0.000	0.000	0.000	0.000
162	A	209	ILE	0	-0.056	-0.024	20.196	0.006	0.006	0.000	0.000	0.000	0.000
163	A	210	TYR	0	0.001	-0.017	20.499	-0.036	-0.036	0.000	0.000	0.000	0.000
164	A	211	GLU	-1	-0.851	-0.903	23.144	-0.509	-0.509	0.000	0.000	0.000	0.000
165	A	212	LYS	1	0.913	0.963	17.606	0.647	0.647	0.000	0.000	0.000	0.000
166	A	213	LEU	0	-0.072	-0.038	16.533	-0.032	-0.032	0.000	0.000	0.000	0.000
167	A	214	ALA	0	-0.007	-0.006	19.670	-0.055	-0.055	0.000	0.000	0.000	0.000
168	A	215	SER	0	-0.017	-0.029	22.186	0.023	0.023	0.000	0.000	0.000	0.000
169	A	216	ALA	0	-0.057	-0.012	17.297	0.083	0.083	0.000	0.000	0.000	0.000
170	A	217	PHE	0	-0.054	-0.033	13.792	-0.120	-0.120	0.000	0.000	0.000	0.000
171	A	218	THR	0	0.059	0.033	18.353	0.058	0.058	0.000	0.000	0.000	0.000
172	A	219	GLU	-1	-0.865	-0.940	20.486	-0.464	-0.464	0.000	0.000	0.000	0.000
173	A	220	GLU	-1	-0.955	-0.979	21.469	-0.817	-0.817	0.000	0.000	0.000	0.000
174	A	221	GLN	0	-0.044	-0.039	15.949	-0.258	-0.258	0.000	0.000	0.000	0.000
175	A	222	ALA	0	0.017	0.013	20.597	-0.038	-0.038	0.000	0.000	0.000	0.000
176	A	223	VAL	0	0.004	0.015	23.283	0.020	0.020	0.000	0.000	0.000	0.000
177	A	224	LEU	0	-0.009	0.002	20.062	0.018	0.018	0.000	0.000	0.000	0.000
178	A	225	TYR	0	-0.051	-0.066	17.021	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	226	ASN	0	0.062	0.022	23.586	0.023	0.023	0.000	0.000	0.000	0.000
180	A	227	GLN	0	0.037	0.026	27.141	-0.014	-0.014	0.000	0.000	0.000	0.000
181	A	228	ARG	1	0.802	0.903	25.016	0.919	0.919	0.000	0.000	0.000	0.000
182	A	229	VAL	0	0.010	0.001	26.637	0.027	0.027	0.000	0.000	0.000	0.000
183	A	230	GLU	-1	-0.920	-0.953	29.141	-0.474	-0.474	0.000	0.000	0.000	0.000
184	A	231	GLU	-1	-0.853	-0.899	29.368	-0.752	-0.752	0.000	0.000	0.000	0.000
185	A	232	ILE	0	0.001	-0.003	28.886	0.021	0.021	0.000	0.000	0.000	0.000
186	A	233	SER	0	-0.020	-0.020	32.716	0.040	0.040	0.000	0.000	0.000	0.000
187	A	234	PRO	0	-0.031	-0.015	34.978	0.033	0.033	0.000	0.000	0.000	0.000
188	A	235	ASN	0	0.009	0.012	35.248	0.009	0.009	0.000	0.000	0.000	0.000
189	A	236	ILE	0	0.039	0.026	32.323	0.021	0.021	0.000	0.000	0.000	0.000
190	A	237	ARG	1	0.958	0.985	36.900	0.321	0.321	0.000	0.000	0.000	0.000
191	A	238	TYR	0	0.006	0.001	40.302	0.019	0.019	0.000	0.000	0.000	0.000
192	A	239	CYS	0	-0.065	-0.027	38.465	0.006	0.006	0.000	0.000	0.000	0.000
193	A	240	ALA	0	0.023	0.009	40.406	0.014	0.014	0.000	0.000	0.000	0.000
194	A	241	TYR	0	-0.008	-0.015	42.008	0.011	0.011	0.000	0.000	0.000	0.000
195	A	242	ASN	0	-0.079	-0.039	44.173	0.014	0.014	0.000	0.000	0.000	0.000
196	A	243	ILE	0	-0.147	-0.062	40.633	0.000	0.000	0.000	0.000	0.000	0.000
197	A	244	GLY	-1	-0.905	-0.937	45.137	-0.192	-0.192	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:48:ASP)