FMO DATABASE

FMODB ID: 3G96L

Calculation Name: 7TA9-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: 7TA9

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2025-10-06

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	-3947357.10594
FMO2-HF: Nuclear repulsion	3837686.350745
FMO2-HF: Total energy	-109670.755195
FMO2-MP2: Total energy	-109994.445958

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:-6:ALA)

Summations of interaction energy for fragment #1(A:-6:ALA)

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.
-48.49	-46.591	0.033	-0.824	-1.108	-0.003

Interaction energy analysis for fragmet #1(A:-6:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.864 / q_NPA : 0.923

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	-4	HIS	0	0.065	0.035	3.515	-0.622	1.277	0.033	-0.824	-1.108	-0.003
4	A	-3	HIS	0	-0.005	-0.011	5.585	3.097	3.097	0.000	0.000	0.000	0.000
5	A	-2	HIS	0	0.067	0.038	8.485	0.708	0.708	0.000	0.000	0.000	0.000
6	A	-1	HIS	0	-0.021	-0.015	11.823	0.236	0.236	0.000	0.000	0.000	0.000
7	A	0	HIS	0	0.036	0.025	13.629	-0.596	-0.596	0.000	0.000	0.000	0.000
8	A	1	MET	0	0.011	0.006	12.040	1.033	1.033	0.000	0.000	0.000	0.000
9	A	2	ARG	1	0.807	0.903	7.024	28.588	28.588	0.000	0.000	0.000	0.000
10	A	3	ALA	0	0.092	0.045	11.123	0.270	0.270	0.000	0.000	0.000	0.000
11	A	4	TYR	0	-0.023	-0.043	14.490	0.361	0.361	0.000	0.000	0.000	0.000
12	A	5	LEU	0	-0.036	-0.020	9.530	0.511	0.511	0.000	0.000	0.000	0.000
13	A	6	ASP	-1	-0.803	-0.890	10.938	-23.565	-23.565	0.000	0.000	0.000	0.000
14	A	7	LEU	0	-0.015	-0.001	13.241	0.834	0.834	0.000	0.000	0.000	0.000
15	A	8	LEU	0	-0.044	-0.032	14.415	0.575	0.575	0.000	0.000	0.000	0.000
16	A	9	GLN	0	-0.061	-0.050	11.039	-1.097	-1.097	0.000	0.000	0.000	0.000
17	A	10	HIS	0	-0.016	-0.006	14.353	1.235	1.235	0.000	0.000	0.000	0.000
18	A	11	ILE	0	-0.014	-0.016	17.297	0.747	0.747	0.000	0.000	0.000	0.000
19	A	12	LEU	0	-0.081	-0.040	15.304	0.639	0.639	0.000	0.000	0.000	0.000
20	A	13	ASP	-1	-0.819	-0.890	14.875	-17.781	-17.781	0.000	0.000	0.000	0.000
21	A	14	ASN	0	-0.065	-0.037	18.410	0.077	0.077	0.000	0.000	0.000	0.000
22	A	15	GLY	0	0.004	0.026	21.090	0.507	0.507	0.000	0.000	0.000	0.000
23	A	16	GLY	0	0.001	0.002	23.312	0.041	0.041	0.000	0.000	0.000	0.000
24	A	17	ASP	-1	-0.858	-0.939	26.072	-11.434	-11.434	0.000	0.000	0.000	0.000
25	A	18	LYS	1	0.878	0.942	28.154	9.934	9.934	0.000	0.000	0.000	0.000
26	A	19	GLY	0	0.029	0.004	30.698	-0.247	-0.247	0.000	0.000	0.000	0.000
27	A	20	ASP	-1	-0.783	-0.877	33.269	-7.892	-7.892	0.000	0.000	0.000	0.000
28	A	21	ARG	1	0.826	0.902	35.052	7.658	7.658	0.000	0.000	0.000	0.000
29	A	22	THR	0	-0.061	-0.026	37.375	0.075	0.075	0.000	0.000	0.000	0.000
30	A	23	GLY	0	0.046	0.027	35.597	-0.026	-0.026	0.000	0.000	0.000	0.000
31	A	24	THR	0	-0.070	-0.037	29.257	-0.117	-0.117	0.000	0.000	0.000	0.000
32	A	25	GLY	0	0.065	0.044	29.991	0.067	0.067	0.000	0.000	0.000	0.000
33	A	26	THR	0	-0.053	-0.034	26.831	-0.282	-0.282	0.000	0.000	0.000	0.000
34	A	27	ARG	1	0.838	0.941	20.864	13.235	13.235	0.000	0.000	0.000	0.000
35	A	28	SER	0	-0.021	-0.024	25.024	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	29	VAL	0	0.046	0.031	22.854	0.006	0.006	0.000	0.000	0.000	0.000
37	A	30	PHE	0	-0.031	-0.022	25.860	0.186	0.186	0.000	0.000	0.000	0.000
38	A	31	GLY	0	0.014	0.021	27.702	0.103	0.103	0.000	0.000	0.000	0.000
39	A	32	HIS	0	-0.010	-0.008	19.130	-0.047	-0.047	0.000	0.000	0.000	0.000
40	A	33	GLN	0	-0.020	-0.023	22.629	0.339	0.339	0.000	0.000	0.000	0.000
41	A	34	MET	0	-0.046	0.006	18.822	-0.958	-0.958	0.000	0.000	0.000	0.000
42	A	35	ARG	1	0.893	0.926	20.026	12.754	12.754	0.000	0.000	0.000	0.000
43	A	36	PHE	0	-0.009	-0.018	17.774	-0.885	-0.885	0.000	0.000	0.000	0.000
44	A	37	ASP	-1	-0.720	-0.815	20.792	-12.931	-12.931	0.000	0.000	0.000	0.000
45	A	38	LEU	0	-0.022	-0.025	21.644	-0.604	-0.604	0.000	0.000	0.000	0.000
46	A	39	SER	0	-0.030	-0.028	23.582	-0.035	-0.035	0.000	0.000	0.000	0.000
47	A	40	LYS	1	0.792	0.891	18.300	14.398	14.398	0.000	0.000	0.000	0.000
48	A	41	GLY	0	0.073	0.047	18.806	-0.932	-0.932	0.000	0.000	0.000	0.000
49	A	42	PHE	0	-0.011	-0.017	21.016	0.123	0.123	0.000	0.000	0.000	0.000
50	A	43	PRO	0	-0.019	-0.003	19.602	-0.782	-0.782	0.000	0.000	0.000	0.000
51	A	44	LEU	0	0.009	0.001	20.489	0.493	0.493	0.000	0.000	0.000	0.000
52	A	45	LEU	0	-0.028	-0.016	16.655	0.101	0.101	0.000	0.000	0.000	0.000
53	A	46	THR	0	0.025	0.003	16.021	-0.297	-0.297	0.000	0.000	0.000	0.000
54	A	47	THR	0	-0.040	-0.005	18.298	0.409	0.409	0.000	0.000	0.000	0.000
55	A	48	LYS	1	0.968	0.986	21.965	12.459	12.459	0.000	0.000	0.000	0.000
56	A	49	LYS	1	0.972	0.965	23.065	12.439	12.439	0.000	0.000	0.000	0.000
57	A	50	VAL	0	-0.015	-0.012	25.345	0.324	0.324	0.000	0.000	0.000	0.000
58	A	51	HIS	0	0.040	0.021	26.797	0.449	0.449	0.000	0.000	0.000	0.000
59	A	52	PHE	0	0.035	0.010	26.676	0.141	0.141	0.000	0.000	0.000	0.000
60	A	53	ARG	1	0.874	0.948	28.555	9.038	9.038	0.000	0.000	0.000	0.000
61	A	54	SER	0	0.004	-0.008	31.314	0.377	0.377	0.000	0.000	0.000	0.000
62	A	55	ILE	0	0.003	0.014	27.023	0.182	0.182	0.000	0.000	0.000	0.000
63	A	56	VAL	0	-0.004	0.005	31.115	0.218	0.218	0.000	0.000	0.000	0.000
64	A	57	ILE	0	-0.005	-0.008	33.303	0.260	0.260	0.000	0.000	0.000	0.000
65	A	58	GLU	-1	-0.853	-0.917	32.732	-9.183	-9.183	0.000	0.000	0.000	0.000
66	A	59	LEU	0	-0.006	0.002	32.652	0.234	0.234	0.000	0.000	0.000	0.000
67	A	60	LEU	0	-0.006	-0.011	35.673	0.230	0.230	0.000	0.000	0.000	0.000
68	A	61	TRP	0	-0.053	-0.014	38.748	0.138	0.138	0.000	0.000	0.000	0.000
69	A	62	PHE	0	0.022	-0.009	34.547	0.195	0.195	0.000	0.000	0.000	0.000
70	A	63	LEU	0	0.008	0.001	37.308	0.187	0.187	0.000	0.000	0.000	0.000
71	A	64	LYS	1	0.904	0.955	40.924	7.407	7.407	0.000	0.000	0.000	0.000
72	A	65	GLY	0	-0.037	-0.012	43.195	0.183	0.183	0.000	0.000	0.000	0.000
73	A	66	ASP	-1	-0.893	-0.950	43.926	-6.871	-6.871	0.000	0.000	0.000	0.000
74	A	67	THR	0	-0.050	-0.028	43.238	-0.156	-0.156	0.000	0.000	0.000	0.000
75	A	68	ASN	0	0.018	-0.001	44.767	-0.093	-0.093	0.000	0.000	0.000	0.000
76	A	69	VAL	0	0.017	-0.004	41.518	-0.094	-0.094	0.000	0.000	0.000	0.000
77	A	70	LYS	1	0.813	0.920	43.370	6.578	6.578	0.000	0.000	0.000	0.000
78	A	71	TYR	0	0.074	0.038	40.472	-0.031	-0.031	0.000	0.000	0.000	0.000
79	A	72	LEU	0	-0.017	0.001	38.254	-0.157	-0.157	0.000	0.000	0.000	0.000
80	A	73	GLN	0	0.047	0.015	40.637	0.051	0.051	0.000	0.000	0.000	0.000
81	A	74	ASP	-1	-0.894	-0.947	42.675	-6.938	-6.938	0.000	0.000	0.000	0.000
82	A	75	ASN	0	-0.069	-0.043	39.334	-0.120	-0.120	0.000	0.000	0.000	0.000
83	A	76	LYS	1	0.822	0.916	38.809	7.252	7.252	0.000	0.000	0.000	0.000
84	A	77	VAL	0	-0.035	-0.005	35.167	-0.290	-0.290	0.000	0.000	0.000	0.000
85	A	78	THR	0	0.047	0.007	35.879	0.080	0.080	0.000	0.000	0.000	0.000
86	A	79	ILE	0	-0.075	-0.025	32.127	0.035	0.035	0.000	0.000	0.000	0.000
87	A	80	TRP	0	0.004	-0.028	35.445	0.068	0.068	0.000	0.000	0.000	0.000
88	A	81	ASP	-1	-0.805	-0.900	38.661	-7.665	-7.665	0.000	0.000	0.000	0.000
89	A	82	GLU	-1	-0.918	-0.947	36.964	-8.241	-8.241	0.000	0.000	0.000	0.000
90	A	83	TRP	0	-0.044	-0.055	34.957	0.199	0.199	0.000	0.000	0.000	0.000
91	A	84	ALA	0	0.014	0.017	42.168	0.166	0.166	0.000	0.000	0.000	0.000
92	A	85	THR	0	0.025	0.010	43.784	0.225	0.225	0.000	0.000	0.000	0.000
93	A	86	ALA	0	0.028	0.011	46.287	0.019	0.019	0.000	0.000	0.000	0.000
94	A	87	GLU	-1	-0.916	-0.932	45.843	-6.806	-6.806	0.000	0.000	0.000	0.000
95	A	88	GLN	0	-0.019	-0.021	43.229	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	89	THR	0	-0.002	0.004	46.291	-0.019	-0.019	0.000	0.000	0.000	0.000
97	A	90	ALA	0	0.014	0.016	48.392	0.088	0.088	0.000	0.000	0.000	0.000
98	A	91	ARG	1	0.837	0.915	42.622	7.183	7.183	0.000	0.000	0.000	0.000
99	A	92	PHE	0	-0.063	-0.026	44.291	-0.024	-0.024	0.000	0.000	0.000	0.000
100	A	93	GLY	0	-0.023	-0.001	49.805	0.049	0.049	0.000	0.000	0.000	0.000
101	A	94	ARG	1	0.770	0.891	46.801	6.662	6.662	0.000	0.000	0.000	0.000
102	A	95	PRO	0	0.052	0.011	51.970	-0.040	-0.040	0.000	0.000	0.000	0.000
103	A	96	GLU	-1	-0.843	-0.935	48.964	-6.501	-6.501	0.000	0.000	0.000	0.000
104	A	97	HIS	0	-0.028	-0.016	46.834	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	98	GLU	-1	-0.872	-0.906	46.601	-6.567	-6.567	0.000	0.000	0.000	0.000
106	A	99	LEU	0	0.003	-0.002	41.756	-0.023	-0.023	0.000	0.000	0.000	0.000
107	A	100	GLY	0	0.010	0.011	44.985	0.004	0.004	0.000	0.000	0.000	0.000
108	A	101	PRO	0	-0.007	0.010	45.813	-0.109	-0.109	0.000	0.000	0.000	0.000
109	A	102	VAL	0	0.018	-0.005	40.505	-0.127	-0.127	0.000	0.000	0.000	0.000
110	A	103	TYR	0	0.014	-0.005	34.347	0.129	0.129	0.000	0.000	0.000	0.000
111	A	104	GLY	0	0.045	0.048	40.230	0.029	0.029	0.000	0.000	0.000	0.000
112	A	105	HIS	0	0.019	0.009	42.541	0.053	0.053	0.000	0.000	0.000	0.000
113	A	106	GLN	0	-0.081	-0.047	41.819	0.095	0.095	0.000	0.000	0.000	0.000
114	A	107	TRP	0	0.013	-0.015	35.229	0.026	0.026	0.000	0.000	0.000	0.000
115	A	108	ARG	1	0.769	0.842	42.444	6.984	6.984	0.000	0.000	0.000	0.000
116	A	109	ASN	0	0.008	0.005	45.773	0.190	0.190	0.000	0.000	0.000	0.000
117	A	110	PHE	0	0.004	0.011	43.611	0.092	0.092	0.000	0.000	0.000	0.000
118	A	111	GLY	0	-0.019	-0.022	47.504	0.106	0.106	0.000	0.000	0.000	0.000
119	A	112	ALA	0	-0.013	0.025	50.126	0.108	0.108	0.000	0.000	0.000	0.000
120	A	113	THR	0	-0.057	-0.059	52.778	0.004	0.004	0.000	0.000	0.000	0.000
121	A	114	LYS	1	0.870	0.942	51.955	5.935	5.935	0.000	0.000	0.000	0.000
122	A	115	ASN	0	0.005	0.006	56.986	0.164	0.164	0.000	0.000	0.000	0.000
123	A	116	ALA	0	-0.010	-0.013	59.926	-0.026	-0.026	0.000	0.000	0.000	0.000
124	A	117	ASP	-1	-0.864	-0.899	59.194	-5.374	-5.374	0.000	0.000	0.000	0.000
125	A	118	GLY	0	-0.015	-0.004	58.086	-0.045	-0.045	0.000	0.000	0.000	0.000
126	A	119	THR	0	-0.076	-0.063	54.900	-0.163	-0.163	0.000	0.000	0.000	0.000
127	A	120	TYR	0	-0.063	-0.067	50.014	0.036	0.036	0.000	0.000	0.000	0.000
128	A	121	ASN	0	-0.003	0.008	54.271	0.056	0.056	0.000	0.000	0.000	0.000
129	A	122	GLN	0	-0.001	-0.018	53.638	-0.061	-0.061	0.000	0.000	0.000	0.000
130	A	123	ASP	-1	-0.789	-0.860	54.949	-5.659	-5.659	0.000	0.000	0.000	0.000
131	A	124	GLY	0	0.021	0.030	51.194	0.008	0.008	0.000	0.000	0.000	0.000
132	A	125	PHE	0	-0.075	-0.041	46.765	0.008	0.008	0.000	0.000	0.000	0.000
133	A	126	ASP	-1	-0.737	-0.844	46.494	-6.924	-6.924	0.000	0.000	0.000	0.000
134	A	127	GLN	0	-0.038	-0.036	42.406	-0.079	-0.079	0.000	0.000	0.000	0.000
135	A	128	ILE	0	0.014	0.018	39.548	-0.085	-0.085	0.000	0.000	0.000	0.000
136	A	129	LYS	1	0.942	0.978	42.873	6.378	6.378	0.000	0.000	0.000	0.000
137	A	130	TRP	0	0.001	0.007	42.718	-0.046	-0.046	0.000	0.000	0.000	0.000
138	A	131	LEU	0	0.010	0.012	38.078	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	132	ILE	0	-0.004	-0.008	40.337	-0.070	-0.070	0.000	0.000	0.000	0.000
140	A	133	ASN	0	-0.004	-0.002	43.119	0.074	0.074	0.000	0.000	0.000	0.000
141	A	134	GLU	-1	-0.836	-0.899	43.480	-6.788	-6.788	0.000	0.000	0.000	0.000
142	A	135	ILE	0	-0.006	-0.022	38.011	-0.043	-0.043	0.000	0.000	0.000	0.000
143	A	136	LYS	1	0.888	0.956	41.779	7.162	7.162	0.000	0.000	0.000	0.000
144	A	137	THR	0	-0.080	-0.045	44.406	0.108	0.108	0.000	0.000	0.000	0.000
145	A	138	ASN	0	-0.071	-0.040	45.148	0.059	0.059	0.000	0.000	0.000	0.000
146	A	139	PRO	0	0.080	0.039	40.230	-0.108	-0.108	0.000	0.000	0.000	0.000
147	A	140	ASN	0	-0.028	-0.017	39.815	-0.344	-0.344	0.000	0.000	0.000	0.000
148	A	141	SER	0	-0.045	-0.012	41.540	0.000	0.000	0.000	0.000	0.000	0.000
149	A	142	ARG	1	0.926	0.948	39.893	7.255	7.255	0.000	0.000	0.000	0.000
150	A	143	ARG	1	0.956	0.972	40.760	6.935	6.935	0.000	0.000	0.000	0.000
151	A	144	LEU	0	-0.003	0.030	38.242	0.152	0.152	0.000	0.000	0.000	0.000
152	A	145	ILE	0	-0.032	-0.027	38.155	-0.252	-0.252	0.000	0.000	0.000	0.000
153	A	146	VAL	0	0.014	0.019	38.130	0.218	0.218	0.000	0.000	0.000	0.000
154	A	147	SER	0	-0.014	-0.006	38.172	-0.305	-0.305	0.000	0.000	0.000	0.000
155	A	148	GLY	0	0.027	0.013	38.322	0.095	0.095	0.000	0.000	0.000	0.000
156	A	149	TRP	0	-0.017	-0.029	38.620	0.015	0.015	0.000	0.000	0.000	0.000
157	A	150	ASN	0	0.085	0.035	41.284	0.126	0.126	0.000	0.000	0.000	0.000
158	A	151	PRO	0	-0.021	-0.013	44.795	-0.036	-0.036	0.000	0.000	0.000	0.000
159	A	152	ASN	0	-0.031	-0.019	45.729	0.092	0.092	0.000	0.000	0.000	0.000
160	A	153	GLU	-1	-0.753	-0.851	46.374	-6.471	-6.471	0.000	0.000	0.000	0.000
161	A	154	ALA	0	-0.022	-0.004	41.851	-0.067	-0.067	0.000	0.000	0.000	0.000
162	A	155	GLY	0	0.014	-0.002	42.851	-0.139	-0.139	0.000	0.000	0.000	0.000
163	A	156	GLN	0	-0.035	-0.007	45.180	0.075	0.075	0.000	0.000	0.000	0.000
164	A	157	VAL	0	0.041	0.018	41.774	0.072	0.072	0.000	0.000	0.000	0.000
165	A	158	ALA	0	0.032	0.019	41.208	-0.058	-0.058	0.000	0.000	0.000	0.000
166	A	159	LEU	0	-0.021	0.001	35.411	-0.159	-0.159	0.000	0.000	0.000	0.000
167	A	160	PRO	0	0.013	0.019	38.588	-0.024	-0.024	0.000	0.000	0.000	0.000
168	A	161	PRO	0	0.055	0.033	37.214	-0.291	-0.291	0.000	0.000	0.000	0.000
169	A	162	CYS	0	-0.020	-0.009	32.069	-0.041	-0.041	0.000	0.000	0.000	0.000
170	A	163	HIS	0	-0.016	-0.021	29.722	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	164	THR	0	-0.010	-0.009	33.362	0.133	0.133	0.000	0.000	0.000	0.000
172	A	165	LEU	0	0.012	0.011	34.675	0.292	0.292	0.000	0.000	0.000	0.000
173	A	166	PHE	0	0.029	0.019	33.268	-0.359	-0.359	0.000	0.000	0.000	0.000
174	A	167	GLN	0	-0.019	-0.008	33.673	0.477	0.477	0.000	0.000	0.000	0.000
175	A	168	PHE	0	0.016	0.002	33.264	-0.343	-0.343	0.000	0.000	0.000	0.000
176	A	169	PHE	0	0.003	-0.005	32.249	0.183	0.183	0.000	0.000	0.000	0.000
177	A	170	VAL	0	0.034	0.020	34.078	-0.216	-0.216	0.000	0.000	0.000	0.000
178	A	171	GLN	0	-0.032	-0.020	32.430	0.211	0.211	0.000	0.000	0.000	0.000
179	A	172	ASP	-1	-0.828	-0.908	32.414	-9.655	-9.655	0.000	0.000	0.000	0.000
180	A	173	ASN	0	-0.009	-0.006	34.503	-0.051	-0.051	0.000	0.000	0.000	0.000
181	A	174	LYS	1	0.869	0.942	29.252	10.208	10.208	0.000	0.000	0.000	0.000
182	A	175	LEU	0	0.001	0.010	32.919	0.114	0.114	0.000	0.000	0.000	0.000
183	A	176	SER	0	-0.010	-0.010	29.463	-0.519	-0.519	0.000	0.000	0.000	0.000
184	A	177	CYS	0	-0.038	-0.020	29.432	0.402	0.402	0.000	0.000	0.000	0.000
185	A	178	GLN	0	0.025	0.029	28.799	-0.613	-0.613	0.000	0.000	0.000	0.000
186	A	179	LEU	0	-0.021	0.002	28.353	0.368	0.368	0.000	0.000	0.000	0.000
187	A	180	TYR	0	-0.013	-0.005	29.187	-0.216	-0.216	0.000	0.000	0.000	0.000
188	A	181	GLN	0	-0.011	-0.021	27.948	0.097	0.097	0.000	0.000	0.000	0.000
189	A	182	ARG	1	0.880	0.936	30.037	8.395	8.395	0.000	0.000	0.000	0.000
190	A	183	SER	0	-0.014	-0.009	30.513	0.095	0.095	0.000	0.000	0.000	0.000
191	A	184	ALA	0	-0.022	-0.011	25.760	0.025	0.025	0.000	0.000	0.000	0.000
192	A	185	ASP	-1	-0.717	-0.842	24.595	-12.366	-12.366	0.000	0.000	0.000	0.000
193	A	186	VAL	0	0.013	-0.015	20.385	-0.163	-0.163	0.000	0.000	0.000	0.000
194	A	187	PHE	0	-0.040	-0.017	17.957	-0.818	-0.818	0.000	0.000	0.000	0.000
195	A	188	LEU	0	-0.032	-0.025	21.532	-0.203	-0.203	0.000	0.000	0.000	0.000
196	A	189	GLY	0	0.014	0.019	24.815	0.312	0.312	0.000	0.000	0.000	0.000
197	A	190	VAL	0	0.014	0.008	21.287	-0.016	-0.016	0.000	0.000	0.000	0.000
198	A	191	PRO	0	-0.019	-0.005	19.950	0.063	0.063	0.000	0.000	0.000	0.000
199	A	192	PHE	0	0.060	0.015	22.101	0.057	0.057	0.000	0.000	0.000	0.000
200	A	193	ASN	0	0.002	0.003	25.657	0.373	0.373	0.000	0.000	0.000	0.000
201	A	194	ILE	0	0.009	0.005	21.039	0.312	0.312	0.000	0.000	0.000	0.000
202	A	195	ALA	0	0.003	0.010	23.996	0.216	0.216	0.000	0.000	0.000	0.000
203	A	196	SER	0	0.041	0.011	25.404	0.328	0.328	0.000	0.000	0.000	0.000
204	A	197	TYR	0	0.047	0.019	28.355	0.257	0.257	0.000	0.000	0.000	0.000
205	A	198	ALA	0	0.000	0.024	25.205	0.208	0.208	0.000	0.000	0.000	0.000
206	A	199	LEU	0	-0.009	0.005	27.278	0.103	0.103	0.000	0.000	0.000	0.000
207	A	200	LEU	0	0.026	0.013	29.756	0.238	0.238	0.000	0.000	0.000	0.000
208	A	201	THR	0	-0.029	-0.036	29.469	0.319	0.319	0.000	0.000	0.000	0.000
209	A	202	HIS	0	-0.016	-0.026	26.438	-0.028	-0.028	0.000	0.000	0.000	0.000
210	A	203	MET	0	-0.028	-0.002	31.781	0.154	0.154	0.000	0.000	0.000	0.000
211	A	204	ILE	0	0.024	0.001	35.039	0.286	0.286	0.000	0.000	0.000	0.000
212	A	205	ALA	0	-0.008	0.005	33.564	0.223	0.223	0.000	0.000	0.000	0.000
213	A	206	GLN	0	-0.009	-0.016	35.581	-0.024	-0.024	0.000	0.000	0.000	0.000
214	A	207	VAL	0	-0.038	-0.013	37.138	0.207	0.207	0.000	0.000	0.000	0.000
215	A	208	CYS	0	-0.079	-0.051	39.160	0.351	0.351	0.000	0.000	0.000	0.000
216	A	209	GLY	0	-0.015	0.011	39.649	0.109	0.109	0.000	0.000	0.000	0.000
217	A	210	LEU	0	-0.063	-0.019	35.622	-0.041	-0.041	0.000	0.000	0.000	0.000
218	A	211	GLY	0	0.031	0.019	32.610	-0.116	-0.116	0.000	0.000	0.000	0.000
219	A	212	VAL	0	-0.019	-0.013	27.671	0.152	0.152	0.000	0.000	0.000	0.000
220	A	213	GLY	0	0.006	0.002	27.817	-0.101	-0.101	0.000	0.000	0.000	0.000
221	A	214	ASP	-1	-0.833	-0.902	24.405	-12.722	-12.722	0.000	0.000	0.000	0.000
222	A	215	PHE	0	0.003	-0.007	24.318	0.466	0.466	0.000	0.000	0.000	0.000
223	A	216	VAL	0	-0.036	-0.023	24.108	-0.596	-0.596	0.000	0.000	0.000	0.000
224	A	217	TRP	0	0.007	-0.005	23.166	0.301	0.301	0.000	0.000	0.000	0.000
225	A	218	THR	0	0.013	-0.016	24.466	-0.545	-0.545	0.000	0.000	0.000	0.000
226	A	219	GLY	0	0.008	0.019	26.179	0.320	0.320	0.000	0.000	0.000	0.000
227	A	220	GLY	0	0.026	0.005	27.310	0.095	0.095	0.000	0.000	0.000	0.000
228	A	221	ASP	-1	-0.883	-0.928	28.430	-10.285	-10.285	0.000	0.000	0.000	0.000
229	A	222	THR	0	-0.011	-0.016	23.209	-0.072	-0.072	0.000	0.000	0.000	0.000
230	A	223	HIS	0	-0.022	-0.035	24.843	-0.310	-0.310	0.000	0.000	0.000	0.000
231	A	224	LEU	0	-0.020	0.006	19.399	-0.235	-0.235	0.000	0.000	0.000	0.000
232	A	225	TYR	0	0.033	0.013	23.546	0.216	0.216	0.000	0.000	0.000	0.000
233	A	226	ALA	0	0.068	0.020	24.216	-0.511	-0.511	0.000	0.000	0.000	0.000
234	A	227	ASN	0	-0.014	-0.009	24.418	-0.586	-0.586	0.000	0.000	0.000	0.000
235	A	228	HIS	1	0.887	0.941	21.911	12.149	12.149	0.000	0.000	0.000	0.000
236	A	229	PHE	0	0.052	0.030	20.103	-0.878	-0.878	0.000	0.000	0.000	0.000
237	A	230	GLU	-1	-0.932	-0.973	18.400	-14.755	-14.755	0.000	0.000	0.000	0.000
238	A	231	GLN	0	0.017	0.000	17.240	-0.678	-0.678	0.000	0.000	0.000	0.000
239	A	232	ALA	0	0.050	0.022	16.550	-0.801	-0.801	0.000	0.000	0.000	0.000
240	A	233	LYS	1	0.971	0.994	13.696	14.689	14.689	0.000	0.000	0.000	0.000
241	A	234	LEU	0	0.005	0.015	12.438	-1.905	-1.905	0.000	0.000	0.000	0.000
242	A	235	GLN	0	-0.014	0.001	12.452	-1.966	-1.966	0.000	0.000	0.000	0.000
243	A	236	LEU	0	-0.014	0.001	10.067	-1.532	-1.532	0.000	0.000	0.000	0.000
244	A	237	THR	0	-0.050	-0.034	7.937	-3.381	-3.381	0.000	0.000	0.000	0.000
245	A	238	ARG	1	0.901	0.968	8.319	18.191	18.191	0.000	0.000	0.000	0.000
246	A	239	GLU	-1	-0.834	-0.926	6.519	-48.090	-48.090	0.000	0.000	0.000	0.000
247	A	240	PRO	0	-0.050	-0.028	7.058	2.734	2.734	0.000	0.000	0.000	0.000
248	A	241	LEU	0	-0.013	0.006	9.844	1.490	1.490	0.000	0.000	0.000	0.000
249	A	242	PRO	0	-0.008	-0.007	13.495	-0.936	-0.936	0.000	0.000	0.000	0.000
250	A	243	LEU	0	0.002	0.010	15.403	0.462	0.462	0.000	0.000	0.000	0.000
251	A	244	CYS	0	-0.052	-0.021	17.516	0.554	0.554	0.000	0.000	0.000	0.000
252	A	245	GLN	0	0.011	-0.004	21.210	-0.102	-0.102	0.000	0.000	0.000	0.000
253	A	246	LEU	0	-0.021	-0.003	24.347	0.120	0.120	0.000	0.000	0.000	0.000
254	A	247	LYS	1	0.850	0.941	27.743	9.635	9.635	0.000	0.000	0.000	0.000
255	A	248	LEU	0	0.015	0.005	30.909	0.069	0.069	0.000	0.000	0.000	0.000
256	A	249	ASN	0	0.031	0.011	34.211	-0.039	-0.039	0.000	0.000	0.000	0.000
257	A	250	PRO	0	0.003	0.007	37.001	0.078	0.078	0.000	0.000	0.000	0.000
258	A	251	GLU	-1	-0.956	-0.976	38.780	-7.208	-7.208	0.000	0.000	0.000	0.000
259	A	252	VAL	0	-0.024	0.003	40.144	0.223	0.223	0.000	0.000	0.000	0.000
260	A	253	LYS	1	0.953	0.964	41.222	6.854	6.854	0.000	0.000	0.000	0.000
261	A	254	ASP	-1	-0.857	-0.938	43.432	-6.949	-6.949	0.000	0.000	0.000	0.000
262	A	255	ILE	0	-0.013	-0.004	37.672	-0.146	-0.146	0.000	0.000	0.000	0.000
263	A	256	PHE	0	-0.057	-0.042	40.974	-0.124	-0.124	0.000	0.000	0.000	0.000
264	A	257	ASP	-1	-0.898	-0.943	43.496	-7.026	-7.026	0.000	0.000	0.000	0.000
265	A	258	PHE	0	0.005	0.015	37.301	-0.062	-0.062	0.000	0.000	0.000	0.000
266	A	259	LYS	1	0.832	0.911	40.152	7.425	7.425	0.000	0.000	0.000	0.000
267	A	260	PHE	0	0.016	-0.012	33.457	-0.302	-0.302	0.000	0.000	0.000	0.000
268	A	261	GLU	-1	-0.858	-0.951	35.990	-8.389	-8.389	0.000	0.000	0.000	0.000
269	A	262	ASP	-1	-0.814	-0.887	37.376	-8.161	-8.161	0.000	0.000	0.000	0.000
270	A	263	ILE	0	-0.067	-0.040	31.766	-0.267	-0.267	0.000	0.000	0.000	0.000
271	A	264	GLU	-1	-0.894	-0.940	30.718	-10.035	-10.035	0.000	0.000	0.000	0.000
272	A	265	ILE	0	-0.035	-0.009	23.927	-0.190	-0.190	0.000	0.000	0.000	0.000
273	A	266	VAL	0	-0.010	-0.005	26.157	0.073	0.073	0.000	0.000	0.000	0.000
274	A	267	GLY	0	0.006	-0.006	22.281	-0.520	-0.520	0.000	0.000	0.000	0.000
275	A	268	TYR	-1	-0.879	-0.947	19.300	-14.155	-14.155	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-6:ALA)