FMO DATABASE

FMODB ID: 6Z93Z

Calculation Name: 2BE3-A-Xray547

Preferred Name:

Target Type:

Ligand Name: tetraethylene glycol | glycerol | chloride ion

Ligand 3-letter code: PG4 | GOL | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2BE3

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2025-10-03

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	203
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2421091.408852
FMO2-HF: Nuclear repulsion	2337612.4405
FMO2-HF: Total energy	-83478.968353
FMO2-MP2: Total energy	-83723.821091

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:1:MET)

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

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.
-47.237	-43.114	4.498	-2.568	-6.053	-0.006

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.835 / q_NPA : 0.907

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	3	LEU	0	0.129	0.072	3.860	-1.017	0.954	-0.015	-0.789	-1.167	-0.001
5	A	5	TRP	0	-0.077	-0.060	3.250	0.327	1.368	0.109	-0.341	-0.810	-0.001
6	A	6	GLU	-1	-0.966	-0.985	3.815	-38.898	-37.870	0.084	-0.292	-0.819	-0.002
7	A	7	GLU	-1	-0.874	-0.943	4.745	-22.130	-22.120	0.007	0.001	-0.018	0.000
9	A	9	LEU	0	-0.037	-0.041	3.477	1.090	1.568	0.026	-0.114	-0.389	-0.001
13	A	13	ILE	0	-0.027	-0.025	4.797	0.885	0.937	-0.001	-0.001	-0.051	0.000
49	A	49	ILE	0	0.066	0.034	2.586	1.036	0.579	4.288	-1.032	-2.799	-0.001
4	A	4	GLU	-1	-0.772	-0.857	6.219	-37.096	-37.096	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.046	-0.015	7.801	2.427	2.427	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.834	-0.905	6.973	-23.642	-23.642	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.001	-0.001	8.806	1.441	1.441	0.000	0.000	0.000	0.000
12	A	12	TYR	0	0.018	-0.009	8.897	1.779	1.779	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.046	-0.023	9.228	0.529	0.529	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.031	0.021	12.745	0.981	0.981	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.033	-0.021	11.169	1.012	1.012	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.011	-0.006	13.129	0.646	0.646	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.796	-0.875	14.577	-13.239	-13.239	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.003	0.002	16.724	0.812	0.812	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.862	0.936	12.944	17.695	17.695	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.025	-0.006	18.513	0.649	0.649	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.839	0.892	20.845	12.558	12.558	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.003	0.004	20.422	0.508	0.508	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.842	0.908	18.571	13.446	13.446	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.007	0.004	24.338	0.373	0.373	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.028	0.023	26.284	0.334	0.334	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.909	0.956	24.647	10.720	10.720	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.943	0.971	28.461	9.180	9.180	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.064	-0.035	30.287	0.244	0.244	0.000	0.000	0.000	0.000
30	A	30	TYR	0	0.057	0.020	32.242	0.132	0.132	0.000	0.000	0.000	0.000
31	A	31	ARG	1	1.004	1.007	30.449	8.909	8.909	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.831	0.922	31.684	8.722	8.722	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.053	-0.023	36.240	0.264	0.264	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.028	-0.014	38.653	0.166	0.166	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.936	0.977	37.261	7.295	7.295	0.000	0.000	0.000	0.000
36	A	36	HIS	0	0.127	0.081	35.123	-0.140	-0.140	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.119	-0.079	30.477	-0.031	-0.031	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.072	0.050	31.737	-0.077	-0.077	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.037	-0.019	26.037	-0.240	-0.240	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.810	-0.892	28.493	-9.025	-9.025	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.031	-0.024	23.577	-0.291	-0.291	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.018	0.021	19.674	-0.034	-0.034	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.006	-0.003	16.452	-0.219	-0.219	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.035	0.011	14.960	0.363	0.363	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.771	0.884	10.496	19.534	19.534	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.083	0.059	6.241	1.141	1.141	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.752	0.870	8.047	20.075	20.075	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.033	0.010	6.022	-2.149	-2.149	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.828	-0.927	5.296	-42.713	-42.713	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.004	-0.005	7.956	3.032	3.032	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.048	-0.015	7.311	2.681	2.681	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.928	0.965	6.283	41.197	41.197	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.847	-0.893	10.778	-17.294	-17.294	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.810	0.889	13.437	19.042	19.042	0.000	0.000	0.000	0.000
56	A	56	MET	0	-0.004	0.011	12.239	0.302	0.302	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.040	0.020	14.827	1.325	1.325	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.771	0.861	16.597	17.609	17.609	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.852	0.916	18.860	14.767	14.767	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.040	0.043	19.387	0.648	0.648	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.061	-0.003	16.288	0.108	0.108	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.021	0.004	16.151	-0.964	-0.964	0.000	0.000	0.000	0.000
63	A	63	TYR	0	0.025	-0.024	9.443	-0.976	-0.976	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.007	0.009	14.351	-0.171	-0.171	0.000	0.000	0.000	0.000
65	A	65	THR	0	0.022	-0.006	17.604	0.250	0.250	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.033	-0.008	11.004	0.218	0.218	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.819	-0.918	14.778	-17.216	-17.216	0.000	0.000	0.000	0.000
68	A	68	HIS	0	-0.043	-0.012	15.878	0.651	0.651	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.790	-0.880	18.750	-14.251	-14.251	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.075	-0.041	12.773	0.319	0.319	0.000	0.000	0.000	0.000
71	A	71	GLN	0	0.053	0.022	15.405	-0.584	-0.584	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.746	-0.834	14.856	-18.156	-18.156	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.049	0.040	9.249	-1.027	-1.027	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.066	0.039	10.362	-1.247	-1.247	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.004	-0.008	12.519	0.828	0.828	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.039	-0.026	14.397	-0.453	-0.453	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.887	0.948	17.227	14.873	14.873	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.039	0.019	20.069	-0.087	-0.087	0.000	0.000	0.000	0.000
79	A	79	MET	0	-0.035	-0.014	21.208	-0.050	-0.050	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.011	-0.011	25.795	0.035	0.035	0.000	0.000	0.000	0.000
81	A	81	GLN	0	0.023	0.032	29.398	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	PHE	0	0.021	0.015	32.636	-0.038	-0.038	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.008	-0.019	33.195	-0.250	-0.250	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.797	-0.896	33.975	-7.720	-7.720	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.728	-0.849	32.833	-8.131	-8.131	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.065	-0.036	29.277	-0.216	-0.216	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.851	0.912	30.979	7.491	7.491	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.805	-0.875	33.356	-7.865	-7.865	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.046	-0.035	27.239	-0.119	-0.119	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.003	-0.001	28.785	-0.232	-0.232	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.887	-0.942	30.243	-8.244	-8.244	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.104	-0.054	29.116	0.014	0.014	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.030	-0.022	24.831	-0.146	-0.146	0.000	0.000	0.000	0.000
94	A	94	HIS	1	0.844	0.910	28.262	9.073	9.073	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.938	0.987	30.957	8.291	8.291	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.783	0.864	25.137	10.612	10.612	0.000	0.000	0.000	0.000
97	A	97	GLN	0	0.046	0.014	28.655	-0.063	-0.063	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.784	-0.842	24.208	-11.061	-11.061	0.000	0.000	0.000	0.000
99	A	99	MET	0	-0.033	-0.009	22.123	-0.530	-0.530	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.864	0.911	24.093	11.086	11.086	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.005	-0.001	24.681	-0.435	-0.435	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.032	-0.006	22.404	0.316	0.316	0.000	0.000	0.000	0.000
103	A	103	GLN	0	0.023	0.011	24.975	-0.225	-0.225	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.797	-0.870	25.712	-9.793	-9.793	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.815	0.892	22.277	12.189	12.189	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.710	-0.821	27.879	-9.164	-9.164	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.045	-0.036	25.476	-0.051	-0.051	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.016	-0.001	30.181	-0.069	-0.069	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.003	-0.025	32.594	0.249	0.249	0.000	0.000	0.000	0.000
110	A	110	HIS	0	-0.042	-0.018	32.793	0.146	0.146	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.914	0.972	31.996	8.036	8.036	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.880	0.953	24.829	11.675	11.675	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.034	0.007	31.493	0.061	0.061	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.081	-0.039	28.206	0.228	0.228	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.026	0.011	31.383	0.070	0.070	0.000	0.000	0.000	0.000
116	A	116	TYR	0	-0.079	-0.055	23.158	-0.117	-0.117	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.861	0.916	28.415	9.235	9.235	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.033	-0.039	23.767	-0.229	-0.229	0.000	0.000	0.000	0.000
119	A	119	TYR	0	0.027	-0.002	26.820	0.163	0.163	0.000	0.000	0.000	0.000
120	A	120	HIS	0	-0.075	-0.045	21.768	-0.165	-0.165	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.048	0.021	23.562	0.371	0.371	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.031	-0.015	20.195	-0.466	-0.466	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.002	-0.016	20.065	0.563	0.563	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.785	-0.856	20.113	-12.177	-12.177	0.000	0.000	0.000	0.000
125	A	125	TYR	0	-0.017	-0.049	17.174	0.764	0.764	0.000	0.000	0.000	0.000
126	A	126	THR	0	0.019	0.009	18.959	-0.460	-0.460	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.016	0.016	14.725	0.269	0.269	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.872	-0.937	18.121	-12.223	-12.223	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.007	-0.005	15.646	-0.886	-0.886	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.015	-0.005	16.436	0.585	0.585	0.000	0.000	0.000	0.000
131	A	131	ASN	0	-0.042	-0.011	15.013	0.942	0.942	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.018	0.018	18.877	0.233	0.233	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.009	-0.006	19.290	-0.595	-0.595	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.843	0.910	15.089	16.728	16.728	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.026	-0.023	17.750	-0.051	-0.051	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.030	-0.012	13.588	-0.599	-0.599	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.020	0.015	16.312	0.894	0.894	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.004	-0.010	15.378	-1.053	-1.053	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.837	-0.896	16.505	-13.468	-13.468	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.009	0.004	17.861	-0.518	-0.518	0.000	0.000	0.000	0.000
141	A	141	GLN	0	-0.050	-0.023	19.787	0.786	0.786	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.004	0.005	22.269	-0.190	-0.190	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.824	0.901	21.654	12.513	12.513	0.000	0.000	0.000	0.000
144	A	144	THR	0	0.099	0.034	26.839	-0.144	-0.144	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.036	-0.003	26.800	-0.472	-0.472	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.026	0.027	28.144	-0.306	-0.306	0.000	0.000	0.000	0.000
147	A	147	MET	0	-0.042	0.000	27.839	-0.297	-0.297	0.000	0.000	0.000	0.000
148	A	148	ASN	0	0.017	0.006	21.946	-0.684	-0.684	0.000	0.000	0.000	0.000
149	A	149	PHE	0	-0.004	0.015	24.277	-0.506	-0.506	0.000	0.000	0.000	0.000
150	A	150	TRP	0	0.010	0.006	25.907	-0.467	-0.467	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.017	0.005	23.980	-0.300	-0.300	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.096	-0.067	20.066	-0.590	-0.590	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.009	0.028	21.654	-0.603	-0.603	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.853	-0.921	23.998	-11.927	-11.927	0.000	0.000	0.000	0.000
155	A	155	HIS	0	0.013	0.005	16.496	0.215	0.215	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.047	-0.040	19.468	-0.825	-0.825	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.030	-0.010	20.516	-0.271	-0.271	0.000	0.000	0.000	0.000
158	A	158	ASN	0	0.014	-0.002	22.303	0.174	0.174	0.000	0.000	0.000	0.000
159	A	159	TYR	0	-0.021	-0.001	14.017	-0.476	-0.476	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.911	0.967	19.278	12.494	12.494	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.009	-0.027	21.469	0.100	0.100	0.000	0.000	0.000	0.000
162	A	162	GLN	0	-0.010	0.005	20.265	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	163	GLY	0	-0.006	0.003	23.656	0.200	0.200	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.924	-0.948	27.066	-9.954	-9.954	0.000	0.000	0.000	0.000
165	A	165	PHE	0	-0.049	-0.043	26.064	-0.213	-0.213	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.047	0.021	29.399	0.338	0.338	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.835	-0.908	32.577	-8.562	-8.562	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.802	-0.877	35.495	-8.235	-8.235	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.022	-0.020	29.050	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.884	0.928	31.730	9.307	9.307	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.916	0.938	33.316	8.003	8.003	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.854	0.912	33.164	8.533	8.533	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.024	0.033	28.016	0.008	0.008	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.798	-0.876	32.147	-8.580	-8.580	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.071	-0.029	35.216	0.157	0.157	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.021	-0.039	32.435	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.011	0.012	32.548	-0.018	-0.018	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.953	0.969	33.642	7.905	7.905	0.000	0.000	0.000	0.000
179	A	179	ILE	0	0.033	0.019	36.402	0.103	0.103	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.027	-0.014	32.074	0.060	0.060	0.000	0.000	0.000	0.000
181	A	181	HIS	0	-0.043	-0.029	34.195	-0.250	-0.250	0.000	0.000	0.000	0.000
182	A	182	GLN	0	-0.037	-0.028	35.891	-0.029	-0.029	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.025	-0.009	34.418	0.090	0.090	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.752	-0.849	33.085	-8.925	-8.925	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.931	-0.966	36.480	-7.601	-7.601	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.855	-0.932	39.823	-6.681	-6.681	0.000	0.000	0.000	0.000
187	A	187	MET	0	-0.061	-0.022	38.498	0.083	0.083	0.000	0.000	0.000	0.000
188	A	188	GLY	0	-0.017	-0.018	39.843	0.031	0.031	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.945	-0.973	40.499	-6.537	-6.537	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.018	0.000	43.428	0.148	0.148	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.798	0.879	37.021	7.499	7.499	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.905	-0.954	41.877	-6.731	-6.731	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.870	-0.934	44.495	-6.249	-6.249	0.000	0.000	0.000	0.000
194	A	194	ILE	0	-0.030	-0.015	39.981	-0.015	-0.015	0.000	0.000	0.000	0.000
195	A	195	GLN	0	-0.069	-0.046	37.460	0.021	0.021	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.961	-0.969	41.833	-6.067	-6.067	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.009	-0.013	44.193	0.034	0.034	0.000	0.000	0.000	0.000
198	A	198	GLN	0	-0.034	-0.042	37.783	-0.103	-0.103	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.061	-0.021	41.229	-0.102	-0.102	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.056	-0.018	43.143	0.091	0.091	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.069	-0.045	41.716	0.069	0.069	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.842	-0.930	36.155	-8.080	-8.080	0.000	0.000	0.000	0.000
203	A	203	PRO	-1	-1.026	-0.992	36.324	-7.865	-7.865	0.000	0.000	0.000	0.000

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