FMO DATABASE

FMODB ID: N824Q

Calculation Name: 3PPB-A-Xray547

Preferred Name:

Target Type:

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

Ligand 3-letter code: PG4 | PEG | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3PPB

Chain ID: A

ChEMBL ID:

UniProt ID: A3QHM2

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	188
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1990471.140826
FMO2-HF: Nuclear repulsion	1916466.378058
FMO2-HF: Total energy	-74004.762768
FMO2-MP2: Total energy	-74221.321702

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:7:ARG)

Summations of interaction energy for fragment #1(A:7: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.
-115.338	-111.842	0.065	-1.397	-2.166	-0.005

Interaction energy analysis for fragmet #1(A:7:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.888 / q_NPA : 1.938

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	9	LYS	1	1.035	1.010	3.783	48.486	49.888	-0.007	-0.692	-0.703	0.001
5	A	11	GLN	0	-0.027	-0.023	3.005	7.568	8.482	0.065	-0.297	-0.683	-0.003
6	A	12	ALA	0	0.003	0.012	3.106	0.031	0.604	0.008	-0.199	-0.383	-0.002
7	A	13	ILE	0	0.002	0.007	4.239	8.882	9.010	-0.001	-0.033	-0.094	0.000
9	A	15	GLU	-1	-0.873	-0.929	3.963	-96.648	-96.169	0.000	-0.176	-0.303	-0.001
4	A	10	LYS	1	0.993	1.009	6.243	45.543	45.543	0.000	0.000	0.000	0.000
8	A	14	LEU	0	0.016	0.016	7.406	4.352	4.352	0.000	0.000	0.000	0.000
10	A	16	THR	0	-0.017	-0.017	7.277	5.543	5.543	0.000	0.000	0.000	0.000
11	A	17	ALA	0	-0.005	-0.009	9.452	3.948	3.948	0.000	0.000	0.000	0.000
12	A	18	LEU	0	0.002	0.007	11.113	2.965	2.965	0.000	0.000	0.000	0.000
13	A	19	GLN	0	0.015	0.007	11.645	2.582	2.582	0.000	0.000	0.000	0.000
14	A	20	LEU	0	0.005	0.018	13.400	2.548	2.548	0.000	0.000	0.000	0.000
15	A	21	PHE	0	0.018	-0.006	15.436	1.979	1.979	0.000	0.000	0.000	0.000
16	A	22	VAL	0	0.013	0.030	16.666	1.820	1.820	0.000	0.000	0.000	0.000
17	A	23	SER	0	-0.067	-0.046	16.813	1.629	1.629	0.000	0.000	0.000	0.000
18	A	24	GLN	0	-0.013	-0.010	18.360	1.264	1.264	0.000	0.000	0.000	0.000
19	A	25	GLY	0	0.054	0.043	20.235	1.144	1.144	0.000	0.000	0.000	0.000
20	A	26	PHE	0	-0.009	-0.003	19.311	-0.526	-0.526	0.000	0.000	0.000	0.000
21	A	27	HIS	0	0.006	-0.017	20.918	-0.841	-0.841	0.000	0.000	0.000	0.000
22	A	28	GLY	0	0.023	0.034	23.170	0.358	0.358	0.000	0.000	0.000	0.000
23	A	29	THR	0	0.010	0.012	16.347	-0.868	-0.868	0.000	0.000	0.000	0.000
24	A	30	SER	0	0.019	0.005	19.441	-0.094	-0.094	0.000	0.000	0.000	0.000
25	A	31	THR	0	0.058	0.009	16.397	-1.091	-1.091	0.000	0.000	0.000	0.000
26	A	32	ALA	0	0.001	-0.006	15.611	-1.903	-1.903	0.000	0.000	0.000	0.000
27	A	33	THR	0	-0.050	-0.015	15.694	-0.757	-0.757	0.000	0.000	0.000	0.000
28	A	34	ILE	0	0.039	0.014	11.235	-1.570	-1.570	0.000	0.000	0.000	0.000
29	A	35	ALA	0	-0.038	-0.022	11.208	-3.270	-3.270	0.000	0.000	0.000	0.000
30	A	36	ARG	1	0.893	0.952	11.375	29.548	29.548	0.000	0.000	0.000	0.000
31	A	37	GLU	-1	-0.866	-0.935	11.626	-37.479	-37.479	0.000	0.000	0.000	0.000
32	A	38	ALA	0	-0.017	0.006	7.293	-3.272	-3.272	0.000	0.000	0.000	0.000
33	A	39	GLY	0	-0.018	0.002	7.100	-6.812	-6.812	0.000	0.000	0.000	0.000
34	A	40	VAL	0	-0.111	-0.063	8.233	-1.076	-1.076	0.000	0.000	0.000	0.000
35	A	41	ALA	0	0.058	0.027	11.016	2.906	2.906	0.000	0.000	0.000	0.000
36	A	42	THR	0	0.063	0.009	14.009	-1.578	-1.578	0.000	0.000	0.000	0.000
37	A	43	GLY	0	0.026	0.021	16.127	-0.135	-0.135	0.000	0.000	0.000	0.000
38	A	44	THR	0	-0.058	-0.038	10.719	-1.045	-1.045	0.000	0.000	0.000	0.000
39	A	45	LEU	0	-0.001	0.002	12.398	-1.858	-1.858	0.000	0.000	0.000	0.000
40	A	46	PHE	0	0.021	-0.009	13.408	-0.129	-0.129	0.000	0.000	0.000	0.000
41	A	47	HIS	0	-0.032	-0.001	14.297	1.973	1.973	0.000	0.000	0.000	0.000
42	A	48	HIS	0	-0.065	-0.033	10.987	0.567	0.567	0.000	0.000	0.000	0.000
43	A	49	PHE	0	0.008	-0.006	10.507	-0.885	-0.885	0.000	0.000	0.000	0.000
44	A	50	PRO	0	0.016	0.016	15.990	0.472	0.472	0.000	0.000	0.000	0.000
45	A	51	SER	0	-0.020	-0.020	19.177	1.058	1.058	0.000	0.000	0.000	0.000
46	A	52	LYS	1	0.876	0.941	17.911	24.543	24.543	0.000	0.000	0.000	0.000
47	A	53	GLU	-1	-0.796	-0.895	18.438	-26.290	-26.290	0.000	0.000	0.000	0.000
48	A	54	GLN	0	0.061	0.034	18.524	-1.223	-1.223	0.000	0.000	0.000	0.000
49	A	55	LEU	0	-0.062	-0.030	11.914	-1.453	-1.453	0.000	0.000	0.000	0.000
50	A	56	LEU	0	-0.008	0.001	15.155	-1.753	-1.753	0.000	0.000	0.000	0.000
51	A	57	GLU	-1	-0.873	-0.946	17.522	-26.378	-26.378	0.000	0.000	0.000	0.000
52	A	58	GLN	0	-0.041	-0.030	14.173	-1.618	-1.618	0.000	0.000	0.000	0.000
53	A	59	LEU	0	-0.035	-0.006	11.446	-1.449	-1.449	0.000	0.000	0.000	0.000
54	A	60	PHE	0	-0.017	-0.007	14.104	-0.311	-0.311	0.000	0.000	0.000	0.000
55	A	61	LEU	0	0.023	0.007	17.468	0.211	0.211	0.000	0.000	0.000	0.000
56	A	62	GLY	0	0.008	0.012	13.470	0.071	0.071	0.000	0.000	0.000	0.000
57	A	63	VAL	0	-0.009	-0.015	13.246	-0.187	-0.187	0.000	0.000	0.000	0.000
58	A	64	LYS	1	0.894	0.956	15.276	26.176	26.176	0.000	0.000	0.000	0.000
59	A	65	GLN	0	-0.016	-0.015	16.247	1.548	1.548	0.000	0.000	0.000	0.000
60	A	66	GLU	-1	-0.836	-0.902	11.635	-44.124	-44.124	0.000	0.000	0.000	0.000
61	A	67	PHE	0	-0.033	-0.007	15.982	0.798	0.798	0.000	0.000	0.000	0.000
62	A	68	ALA	0	0.056	0.025	19.278	0.966	0.966	0.000	0.000	0.000	0.000
63	A	69	ASP	-1	-0.859	-0.914	17.533	-30.714	-30.714	0.000	0.000	0.000	0.000
64	A	70	ALA	0	-0.045	-0.022	18.150	0.803	0.803	0.000	0.000	0.000	0.000
65	A	71	ILE	0	-0.041	-0.014	20.038	0.966	0.966	0.000	0.000	0.000	0.000
66	A	72	GLN	0	-0.012	-0.012	23.360	1.711	1.711	0.000	0.000	0.000	0.000
67	A	73	ALA	0	-0.019	-0.009	21.515	0.660	0.660	0.000	0.000	0.000	0.000
68	A	74	SER	0	-0.082	-0.044	23.209	0.085	0.085	0.000	0.000	0.000	0.000
69	A	75	VAL	0	-0.037	-0.010	25.389	0.932	0.932	0.000	0.000	0.000	0.000
70	A	76	SER	0	-0.035	-0.009	28.660	-0.148	-0.148	0.000	0.000	0.000	0.000
71	A	77	SER	0	-0.028	-0.041	31.088	0.633	0.633	0.000	0.000	0.000	0.000
72	A	78	ARG	1	0.795	0.866	33.267	18.139	18.139	0.000	0.000	0.000	0.000
73	A	79	GLY	0	-0.026	0.001	37.236	0.481	0.481	0.000	0.000	0.000	0.000
74	A	80	ASP	-1	-0.898	-0.930	39.070	-15.052	-15.052	0.000	0.000	0.000	0.000
75	A	81	LEU	0	0.082	0.053	36.170	-0.499	-0.499	0.000	0.000	0.000	0.000
76	A	82	LYS	1	0.964	0.997	36.767	14.352	14.352	0.000	0.000	0.000	0.000
77	A	83	GLN	0	0.070	0.026	36.125	-0.497	-0.497	0.000	0.000	0.000	0.000
78	A	84	ASP	-1	-0.807	-0.876	33.481	-18.509	-18.509	0.000	0.000	0.000	0.000
79	A	85	ALA	0	-0.004	-0.005	32.233	-0.712	-0.712	0.000	0.000	0.000	0.000
80	A	86	GLU	-1	-0.963	-0.980	32.596	-17.063	-17.063	0.000	0.000	0.000	0.000
81	A	87	GLN	0	-0.031	-0.029	30.222	-0.846	-0.846	0.000	0.000	0.000	0.000
82	A	88	LEU	0	0.022	0.013	27.363	-0.770	-0.770	0.000	0.000	0.000	0.000
83	A	89	TRP	0	-0.020	-0.006	27.780	-0.887	-0.887	0.000	0.000	0.000	0.000
84	A	90	PHE	0	-0.001	-0.018	28.629	-0.526	-0.526	0.000	0.000	0.000	0.000
85	A	91	ALA	0	0.016	0.036	24.916	-0.631	-0.631	0.000	0.000	0.000	0.000
86	A	92	ALA	0	0.012	0.006	24.118	-1.146	-1.146	0.000	0.000	0.000	0.000
87	A	93	LEU	0	0.006	-0.010	24.127	-0.784	-0.784	0.000	0.000	0.000	0.000
88	A	94	THR	0	-0.042	-0.035	23.004	-0.308	-0.308	0.000	0.000	0.000	0.000
89	A	95	TRP	0	-0.020	-0.006	16.540	-0.590	-0.590	0.000	0.000	0.000	0.000
90	A	96	ALA	0	-0.003	-0.007	20.061	-1.267	-1.267	0.000	0.000	0.000	0.000
91	A	97	MET	0	-0.033	-0.020	21.437	-0.479	-0.479	0.000	0.000	0.000	0.000
92	A	98	ALA	0	-0.023	0.000	19.000	-0.420	-0.420	0.000	0.000	0.000	0.000
93	A	99	ASN	0	-0.082	-0.033	15.403	-3.978	-3.978	0.000	0.000	0.000	0.000
94	A	100	PRO	0	0.069	0.033	17.157	-0.129	-0.129	0.000	0.000	0.000	0.000
95	A	101	LEU	0	-0.012	-0.008	12.536	0.746	0.746	0.000	0.000	0.000	0.000
96	A	102	LYS	1	0.831	0.890	10.326	45.665	45.665	0.000	0.000	0.000	0.000
97	A	103	GLN	0	0.081	0.058	16.327	0.374	0.374	0.000	0.000	0.000	0.000
98	A	104	ALA	0	-0.021	-0.011	19.239	1.231	1.231	0.000	0.000	0.000	0.000
99	A	105	PHE	0	0.007	-0.003	17.044	0.830	0.830	0.000	0.000	0.000	0.000
100	A	106	PHE	0	0.001	-0.010	18.744	0.865	0.865	0.000	0.000	0.000	0.000
101	A	107	GLN	0	-0.031	-0.024	21.367	1.298	1.298	0.000	0.000	0.000	0.000
102	A	108	LEU	0	-0.041	0.004	20.729	0.837	0.837	0.000	0.000	0.000	0.000
103	A	109	TYR	0	-0.038	-0.051	19.585	0.990	0.990	0.000	0.000	0.000	0.000
104	A	110	SER	0	-0.097	-0.043	23.161	0.254	0.254	0.000	0.000	0.000	0.000
105	A	111	MET	0	0.034	0.018	24.373	0.256	0.256	0.000	0.000	0.000	0.000
106	A	112	SER	0	-0.049	-0.009	25.517	0.660	0.660	0.000	0.000	0.000	0.000
107	A	113	PRO	0	0.021	-0.018	27.957	-0.222	-0.222	0.000	0.000	0.000	0.000
108	A	114	THR	0	-0.043	-0.017	24.208	0.182	0.182	0.000	0.000	0.000	0.000
109	A	115	VAL	0	-0.030	-0.007	22.185	-0.699	-0.699	0.000	0.000	0.000	0.000
110	A	116	GLU	-1	-0.838	-0.926	24.742	-19.559	-19.559	0.000	0.000	0.000	0.000
111	A	117	GLN	0	-0.028	-0.001	26.404	-0.326	-0.326	0.000	0.000	0.000	0.000
112	A	118	SER	0	0.048	0.026	27.485	-0.390	-0.390	0.000	0.000	0.000	0.000
113	A	119	VAL	0	-0.016	-0.007	21.529	-0.488	-0.488	0.000	0.000	0.000	0.000
114	A	120	ARG	1	0.894	0.943	23.934	19.688	19.688	0.000	0.000	0.000	0.000
115	A	121	ASP	-1	-0.831	-0.916	25.925	-19.502	-19.502	0.000	0.000	0.000	0.000
116	A	122	GLN	0	-0.011	-0.006	22.743	0.651	0.651	0.000	0.000	0.000	0.000
117	A	123	ALA	0	-0.037	-0.033	22.496	-0.548	-0.548	0.000	0.000	0.000	0.000
118	A	124	MET	0	-0.026	0.003	23.905	-0.074	-0.074	0.000	0.000	0.000	0.000
119	A	125	HIS	0	-0.007	-0.031	27.426	-0.380	-0.380	0.000	0.000	0.000	0.000
120	A	126	GLY	0	-0.014	0.003	25.939	0.287	0.287	0.000	0.000	0.000	0.000
121	A	127	ILE	0	-0.075	-0.032	19.625	0.089	0.089	0.000	0.000	0.000	0.000
122	A	128	LEU	0	-0.022	-0.012	23.340	-0.280	-0.280	0.000	0.000	0.000	0.000
123	A	129	GLY	0	0.053	0.042	26.077	0.772	0.772	0.000	0.000	0.000	0.000
124	A	130	PHE	0	-0.022	-0.024	24.809	0.777	0.777	0.000	0.000	0.000	0.000
125	A	131	ILE	0	-0.001	0.007	27.370	0.586	0.586	0.000	0.000	0.000	0.000
126	A	132	ALA	0	0.049	0.018	31.122	0.634	0.634	0.000	0.000	0.000	0.000
127	A	133	GLU	-1	-0.847	-0.903	32.991	-16.330	-16.330	0.000	0.000	0.000	0.000
128	A	134	LEU	0	0.008	-0.002	31.351	0.469	0.469	0.000	0.000	0.000	0.000
129	A	135	ILE	0	-0.002	-0.007	34.476	0.469	0.469	0.000	0.000	0.000	0.000
130	A	136	ARG	1	0.881	0.931	34.511	17.371	17.371	0.000	0.000	0.000	0.000
131	A	137	GLN	0	-0.068	-0.041	35.942	0.429	0.429	0.000	0.000	0.000	0.000
132	A	138	GLY	0	0.063	0.009	39.232	0.325	0.325	0.000	0.000	0.000	0.000
133	A	139	GLN	0	-0.078	-0.031	40.971	0.261	0.261	0.000	0.000	0.000	0.000
134	A	140	ALA	0	-0.045	-0.022	42.865	0.368	0.368	0.000	0.000	0.000	0.000
135	A	141	SER	0	-0.080	-0.070	42.943	0.314	0.314	0.000	0.000	0.000	0.000
136	A	142	GLY	0	0.002	0.010	45.260	0.270	0.270	0.000	0.000	0.000	0.000
137	A	143	GLU	-1	-0.883	-0.918	42.112	-14.746	-14.746	0.000	0.000	0.000	0.000
138	A	144	LEU	0	-0.073	-0.041	38.596	-0.046	-0.046	0.000	0.000	0.000	0.000
139	A	145	ALA	0	0.033	0.019	43.088	0.236	0.236	0.000	0.000	0.000	0.000
140	A	146	GLU	-1	-0.920	-0.958	43.351	-13.220	-13.220	0.000	0.000	0.000	0.000
141	A	147	TYR	0	-0.050	-0.029	41.922	0.317	0.317	0.000	0.000	0.000	0.000
142	A	148	PRO	0	0.003	-0.019	41.096	-0.216	-0.216	0.000	0.000	0.000	0.000
143	A	149	ILE	0	0.026	0.010	36.467	-0.260	-0.260	0.000	0.000	0.000	0.000
144	A	150	GLU	-1	-0.854	-0.920	33.994	-17.614	-17.614	0.000	0.000	0.000	0.000
145	A	151	LEU	0	0.014	0.011	35.193	-0.314	-0.314	0.000	0.000	0.000	0.000
146	A	152	MET	0	-0.009	0.016	37.089	-0.081	-0.081	0.000	0.000	0.000	0.000
147	A	153	GLN	0	0.020	0.018	28.824	0.146	0.146	0.000	0.000	0.000	0.000
148	A	154	ASP	-1	-0.856	-0.942	31.980	-18.778	-18.778	0.000	0.000	0.000	0.000
149	A	155	ASN	0	-0.087	-0.040	33.196	-0.045	-0.045	0.000	0.000	0.000	0.000
150	A	156	CYS	0	-0.046	-0.026	31.590	-0.159	-0.159	0.000	0.000	0.000	0.000
151	A	157	HIS	0	-0.007	-0.011	25.716	-1.120	-1.120	0.000	0.000	0.000	0.000
152	A	158	GLY	0	0.046	0.009	29.710	-0.479	-0.479	0.000	0.000	0.000	0.000
153	A	159	GLN	0	-0.007	-0.014	32.263	-0.151	-0.151	0.000	0.000	0.000	0.000
154	A	160	TYR	0	0.033	0.007	23.022	-0.108	-0.108	0.000	0.000	0.000	0.000
155	A	161	LEU	0	-0.041	0.007	25.571	-0.483	-0.483	0.000	0.000	0.000	0.000
156	A	162	ALA	0	0.034	0.022	28.823	-0.125	-0.125	0.000	0.000	0.000	0.000
157	A	163	ALA	0	0.004	0.001	30.912	0.109	0.109	0.000	0.000	0.000	0.000
158	A	164	THR	0	-0.027	-0.044	25.833	-0.309	-0.309	0.000	0.000	0.000	0.000
159	A	165	ARG	1	0.791	0.879	26.588	20.045	20.045	0.000	0.000	0.000	0.000
160	A	166	TYR	0	-0.034	-0.029	29.309	-0.023	-0.023	0.000	0.000	0.000	0.000
161	A	167	PHE	0	0.007	-0.017	28.815	0.218	0.218	0.000	0.000	0.000	0.000
162	A	168	VAL	0	-0.027	-0.015	24.529	-0.424	-0.424	0.000	0.000	0.000	0.000
163	A	169	ASP	-1	-0.859	-0.887	27.214	-19.722	-19.722	0.000	0.000	0.000	0.000
164	A	170	HIS	0	-0.076	-0.025	30.347	0.708	0.708	0.000	0.000	0.000	0.000
165	A	171	PRO	0	0.049	0.023	27.562	0.035	0.035	0.000	0.000	0.000	0.000
166	A	172	GLU	-1	-0.842	-0.935	29.543	-17.760	-17.760	0.000	0.000	0.000	0.000
167	A	173	ARG	1	0.838	0.906	32.805	16.750	16.750	0.000	0.000	0.000	0.000
168	A	174	TRP	0	0.038	0.035	26.541	0.448	0.448	0.000	0.000	0.000	0.000
169	A	175	GLN	0	0.023	0.014	28.032	0.137	0.137	0.000	0.000	0.000	0.000
170	A	176	GLN	0	-0.044	-0.016	32.371	0.646	0.646	0.000	0.000	0.000	0.000
171	A	177	ALA	0	0.044	0.013	35.647	-0.151	-0.151	0.000	0.000	0.000	0.000
172	A	178	HIS	0	-0.009	0.004	37.196	-0.038	-0.038	0.000	0.000	0.000	0.000
173	A	179	GLU	-1	-0.767	-0.856	35.723	-15.948	-15.948	0.000	0.000	0.000	0.000
174	A	180	ARG	1	0.866	0.936	31.282	18.480	18.480	0.000	0.000	0.000	0.000
175	A	181	SER	0	0.005	-0.001	34.843	-0.088	-0.088	0.000	0.000	0.000	0.000
176	A	182	ALA	0	-0.007	-0.004	37.964	0.143	0.143	0.000	0.000	0.000	0.000
177	A	183	SER	0	-0.046	-0.033	33.847	-0.117	-0.117	0.000	0.000	0.000	0.000
178	A	184	PHE	0	0.040	0.030	34.527	-0.026	-0.026	0.000	0.000	0.000	0.000
179	A	185	ALA	0	0.005	-0.002	36.139	0.230	0.230	0.000	0.000	0.000	0.000
180	A	186	LEU	0	-0.032	-0.025	37.743	0.285	0.285	0.000	0.000	0.000	0.000
181	A	187	PHE	0	0.005	0.014	32.708	0.132	0.132	0.000	0.000	0.000	0.000
182	A	188	TRP	0	0.054	0.021	36.724	0.006	0.006	0.000	0.000	0.000	0.000
183	A	189	ASN	0	-0.024	-0.037	39.030	0.250	0.250	0.000	0.000	0.000	0.000
184	A	190	ALA	0	-0.045	0.001	39.059	0.359	0.359	0.000	0.000	0.000	0.000
185	A	191	MET	0	-0.018	-0.007	35.840	0.004	0.004	0.000	0.000	0.000	0.000
186	A	192	ALA	0	-0.010	0.003	40.770	0.152	0.152	0.000	0.000	0.000	0.000
187	A	193	VAL	0	-0.023	-0.002	43.618	0.161	0.161	0.000	0.000	0.000	0.000
188	A	194	ARG	0	-0.017	-0.001	47.116	0.403	0.403	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ARG)