FMO DATABASE

FMODB ID: N6MJQ

Calculation Name: 2A8E-A-Xray549

Preferred Name:

Target Type:

Ligand Name: sulfate ion | di(hydroxyethyl)ether

Ligand 3-letter code: SO4 | PEG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2A8E

Chain ID: A

ChEMBL ID:

UniProt ID: Q45498

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	210
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2671781.880943
FMO2-HF: Nuclear repulsion	2586697.025499
FMO2-HF: Total energy	-85084.855444
FMO2-MP2: Total energy	-85335.175476

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:2:THR)

Summations of interaction energy for fragment #1(A:2:THR)

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.
-24.887	-20.838	1.217	-1.826	-3.439	-0.012

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.862 / q_NPA : 0.919

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	MET	0	-0.020	-0.011	2.510	-2.317	1.107	0.823	-1.576	-2.670	-0.010
4	A	5	ARG	1	0.840	0.939	4.243	30.318	30.480	0.000	-0.031	-0.132	0.000
35	A	36	ALA	0	-0.022	-0.005	2.892	-0.574	-0.157	0.395	-0.213	-0.598	-0.002
36	A	37	LEU	0	0.003	-0.010	4.736	-0.031	0.015	-0.001	-0.006	-0.039	0.000
5	A	6	PHE	0	-0.001	-0.002	7.677	-1.473	-1.473	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.012	-0.032	10.019	-0.076	-0.076	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.842	-0.925	12.094	-14.675	-14.675	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.849	-0.910	10.857	-21.966	-21.966	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.767	-0.856	10.393	-25.274	-25.274	0.000	0.000	0.000	0.000
10	A	11	PHE	0	-0.022	-0.020	13.514	0.697	0.697	0.000	0.000	0.000	0.000
11	A	12	ASN	0	0.018	-0.014	16.578	0.900	0.900	0.000	0.000	0.000	0.000
12	A	13	THR	0	0.017	0.003	15.253	0.543	0.543	0.000	0.000	0.000	0.000
13	A	14	PHE	0	-0.073	-0.042	15.489	0.592	0.592	0.000	0.000	0.000	0.000
14	A	15	THR	0	-0.032	-0.016	20.325	0.732	0.732	0.000	0.000	0.000	0.000
15	A	16	ILE	0	-0.017	0.012	19.601	0.562	0.562	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.913	-0.941	22.674	-10.071	-10.071	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.024	0.005	25.278	-0.077	-0.077	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.043	-0.026	23.551	-0.511	-0.511	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.908	-0.960	22.593	-11.781	-11.781	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.089	0.041	21.440	-0.582	-0.582	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.847	0.913	19.782	12.108	12.108	0.000	0.000	0.000	0.000
22	A	23	MET	0	-0.082	-0.056	17.531	-0.996	-0.996	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.985	-0.986	17.261	-14.337	-14.337	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.104	0.052	15.069	-0.869	-0.869	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.013	-0.002	13.694	-1.266	-1.266	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.811	0.891	12.739	13.749	13.749	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.937	-0.949	10.750	-20.042	-20.042	0.000	0.000	0.000	0.000
28	A	29	THR	0	0.025	0.016	9.103	-2.220	-2.220	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.033	0.012	8.662	-2.568	-2.568	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.878	0.938	9.507	17.078	17.078	0.000	0.000	0.000	0.000
31	A	32	PRO	0	0.018	0.020	6.001	-1.178	-1.178	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.833	0.920	4.811	26.464	26.464	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.018	-0.007	5.896	-1.065	-1.065	0.000	0.000	0.000	0.000
34	A	35	THR	0	-0.038	-0.042	6.918	1.747	1.747	0.000	0.000	0.000	0.000
37	A	38	GLY	0	-0.004	-0.005	7.369	2.390	2.390	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.919	-0.980	6.932	-24.234	-24.234	0.000	0.000	0.000	0.000
39	A	40	HIS	0	-0.018	-0.005	5.871	-3.101	-3.101	0.000	0.000	0.000	0.000
40	A	41	PHE	0	0.011	-0.011	7.877	1.773	1.773	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.015	0.024	11.317	1.935	1.935	0.000	0.000	0.000	0.000
42	A	43	PRO	0	0.010	0.013	11.507	1.866	1.866	0.000	0.000	0.000	0.000
43	A	44	THR	0	0.010	0.008	12.741	1.173	1.173	0.000	0.000	0.000	0.000
44	A	45	LEU	0	0.024	0.003	14.972	1.358	1.358	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.011	0.009	16.910	1.318	1.318	0.000	0.000	0.000	0.000
46	A	47	ALA	0	-0.020	-0.005	18.193	0.886	0.886	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.040	-0.003	18.526	0.735	0.735	0.000	0.000	0.000	0.000
48	A	49	THR	0	-0.044	-0.045	20.808	0.884	0.884	0.000	0.000	0.000	0.000
49	A	50	GLY	0	-0.017	-0.007	22.692	0.677	0.677	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.761	-0.826	23.426	-11.464	-11.464	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.929	-0.978	20.660	-13.429	-13.429	0.000	0.000	0.000	0.000
52	A	53	MET	0	-0.056	-0.013	17.638	0.625	0.625	0.000	0.000	0.000	0.000
53	A	54	PHE	0	-0.003	-0.022	16.471	-0.887	-0.887	0.000	0.000	0.000	0.000
54	A	55	PRO	0	0.026	0.027	12.276	0.779	0.779	0.000	0.000	0.000	0.000
55	A	56	HIS	0	-0.071	-0.045	14.507	0.524	0.524	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.009	0.012	10.859	0.419	0.419	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.027	0.006	14.079	1.202	1.202	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.852	0.917	16.519	14.809	14.809	0.000	0.000	0.000	0.000
59	A	60	HIS	0	0.091	0.039	17.231	1.088	1.088	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.107	0.045	21.482	0.485	0.485	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.920	0.966	18.115	14.432	14.432	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.835	0.907	23.553	11.960	11.960	0.000	0.000	0.000	0.000
63	A	64	SER	0	0.010	0.012	25.554	0.545	0.545	0.000	0.000	0.000	0.000
64	A	65	VAL	0	0.054	0.030	26.153	-0.336	-0.336	0.000	0.000	0.000	0.000
65	A	66	ASN	0	-0.003	0.005	28.168	0.097	0.097	0.000	0.000	0.000	0.000
66	A	67	PRO	0	0.036	0.005	24.181	-0.316	-0.316	0.000	0.000	0.000	0.000
67	A	68	PRO	0	-0.044	0.002	20.148	0.242	0.242	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.030	0.009	21.829	-0.147	-0.147	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.832	-0.911	18.960	-14.189	-14.189	0.000	0.000	0.000	0.000
70	A	71	SER	0	-0.024	-0.028	14.575	0.329	0.329	0.000	0.000	0.000	0.000
71	A	72	TRP	0	-0.018	-0.008	14.336	-0.532	-0.532	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.030	-0.008	10.658	0.139	0.139	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.007	-0.006	13.775	0.339	0.339	0.000	0.000	0.000	0.000
74	A	75	PHE	0	-0.004	-0.004	11.650	-0.436	-0.436	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.039	0.002	17.378	0.779	0.779	0.000	0.000	0.000	0.000
76	A	77	ASN	0	0.066	0.049	20.368	-0.090	-0.090	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.002	-0.018	21.708	0.673	0.673	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.956	0.988	20.290	13.065	13.065	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.925	0.966	20.645	10.969	10.969	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.034	-0.012	21.203	0.194	0.194	0.000	0.000	0.000	0.000
81	A	82	TYR	0	0.071	0.033	19.390	0.296	0.296	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.842	0.910	22.454	12.244	12.244	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.841	0.910	25.093	10.355	10.355	0.000	0.000	0.000	0.000
84	A	85	LEU	0	0.062	0.041	24.611	0.297	0.297	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.034	0.039	25.866	-0.255	-0.255	0.000	0.000	0.000	0.000
86	A	87	HIS	0	-0.086	-0.031	20.352	-0.575	-0.575	0.000	0.000	0.000	0.000
87	A	88	PHE	0	0.056	0.027	17.946	0.286	0.286	0.000	0.000	0.000	0.000
88	A	89	GLN	0	-0.079	-0.065	16.570	-0.333	-0.333	0.000	0.000	0.000	0.000
89	A	90	ILE	0	0.044	0.034	11.162	0.092	0.092	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.004	-0.012	13.705	-0.488	-0.488	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.058	0.002	12.974	-0.166	-0.166	0.000	0.000	0.000	0.000
92	A	93	TRP	0	0.053	0.030	16.036	0.596	0.596	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.850	-0.940	17.825	-14.007	-14.007	0.000	0.000	0.000	0.000
94	A	95	SER	0	0.040	0.013	19.544	-0.264	-0.264	0.000	0.000	0.000	0.000
95	A	96	HIS	0	-0.031	-0.006	18.614	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	VAL	0	0.021	0.018	13.177	-0.267	-0.267	0.000	0.000	0.000	0.000
97	A	98	PHE	0	-0.045	-0.019	16.094	0.749	0.749	0.000	0.000	0.000	0.000
98	A	99	VAL	0	0.006	0.003	14.799	-1.135	-1.135	0.000	0.000	0.000	0.000
99	A	100	TRP	0	-0.024	-0.010	17.359	0.932	0.932	0.000	0.000	0.000	0.000
100	A	101	PHE	0	0.048	0.030	19.552	-0.649	-0.649	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.011	-0.021	22.411	0.423	0.423	0.000	0.000	0.000	0.000
102	A	103	ILE	0	0.023	0.018	24.289	-0.038	-0.038	0.000	0.000	0.000	0.000
103	A	104	ILE	0	-0.016	-0.003	24.671	0.267	0.267	0.000	0.000	0.000	0.000
104	A	105	TYR	0	-0.005	-0.028	27.832	0.324	0.324	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.882	-0.923	27.407	-10.668	-10.668	0.000	0.000	0.000	0.000
106	A	107	SER	0	0.010	0.014	29.264	0.110	0.110	0.000	0.000	0.000	0.000
107	A	108	PRO	0	-0.011	-0.017	30.834	0.215	0.215	0.000	0.000	0.000	0.000
108	A	109	ILE	0	0.045	0.036	32.801	0.233	0.233	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.814	0.897	32.975	8.884	8.884	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.886	-0.927	34.393	-7.457	-7.457	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.845	-0.937	36.971	-8.111	-8.111	0.000	0.000	0.000	0.000
112	A	113	TYR	0	-0.023	-0.029	30.926	-0.112	-0.112	0.000	0.000	0.000	0.000
113	A	114	GLY	0	-0.001	0.005	34.493	-0.069	-0.069	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.910	0.944	36.366	7.437	7.437	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.012	0.003	34.429	0.120	0.120	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.020	-0.012	31.264	-0.054	-0.054	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.861	-0.940	35.368	-7.511	-7.511	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.040	-0.017	38.738	0.115	0.115	0.000	0.000	0.000	0.000
119	A	120	ASN	0	-0.055	-0.033	35.594	0.033	0.033	0.000	0.000	0.000	0.000
120	A	121	GLN	0	0.017	0.008	36.244	-0.090	-0.090	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.967	-0.963	36.528	-7.914	-7.914	0.000	0.000	0.000	0.000
122	A	123	THR	0	0.019	-0.003	33.735	-0.097	-0.097	0.000	0.000	0.000	0.000
123	A	124	ILE	0	-0.008	0.003	31.203	-0.339	-0.339	0.000	0.000	0.000	0.000
124	A	125	THR	0	-0.036	-0.043	32.047	-0.257	-0.257	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.927	0.972	33.660	8.617	8.617	0.000	0.000	0.000	0.000
126	A	127	ASN	0	-0.064	-0.039	29.730	-0.168	-0.168	0.000	0.000	0.000	0.000
127	A	128	ILE	0	-0.020	0.004	26.597	-0.527	-0.527	0.000	0.000	0.000	0.000
128	A	129	PRO	0	0.024	0.012	26.347	0.320	0.320	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.833	-0.933	28.490	-9.768	-9.768	0.000	0.000	0.000	0.000
130	A	131	SER	0	-0.045	-0.022	25.648	0.121	0.121	0.000	0.000	0.000	0.000
131	A	132	PHE	0	-0.024	-0.006	22.621	-0.562	-0.562	0.000	0.000	0.000	0.000
132	A	133	VAL	0	-0.047	-0.023	23.773	0.513	0.513	0.000	0.000	0.000	0.000
133	A	134	TRP	0	0.057	0.000	26.019	-0.370	-0.370	0.000	0.000	0.000	0.000
134	A	135	SER	0	0.018	0.002	26.432	0.249	0.249	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.032	0.017	28.343	0.019	0.019	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.817	-0.884	29.032	-9.919	-9.919	0.000	0.000	0.000	0.000
137	A	138	HIS	1	0.880	0.910	23.305	11.638	11.638	0.000	0.000	0.000	0.000
138	A	139	THR	0	-0.110	-0.076	24.241	-0.314	-0.314	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.859	0.916	26.455	9.922	9.922	0.000	0.000	0.000	0.000
140	A	141	PRO	0	0.050	0.035	24.301	-0.165	-0.165	0.000	0.000	0.000	0.000
141	A	142	GLY	0	-0.041	-0.008	25.278	-0.131	-0.131	0.000	0.000	0.000	0.000
142	A	143	VAL	0	-0.007	-0.003	24.648	0.022	0.022	0.000	0.000	0.000	0.000
143	A	144	HIS	1	0.807	0.895	28.074	9.390	9.390	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.932	0.946	28.856	9.731	9.731	0.000	0.000	0.000	0.000
145	A	146	GLN	0	0.083	0.058	29.577	0.279	0.279	0.000	0.000	0.000	0.000
146	A	147	SER	0	0.032	0.010	31.285	0.195	0.195	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.920	-0.936	33.286	-9.146	-9.146	0.000	0.000	0.000	0.000
148	A	149	MET	0	-0.097	-0.035	32.389	0.240	0.240	0.000	0.000	0.000	0.000
149	A	150	ASP	-1	-0.843	-0.904	35.785	-7.428	-7.428	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.993	0.990	38.402	7.231	7.231	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.919	-0.961	40.275	-7.045	-7.045	0.000	0.000	0.000	0.000
152	A	153	GLN	0	0.022	0.002	37.371	-0.282	-0.282	0.000	0.000	0.000	0.000
153	A	154	LEU	0	0.012	-0.002	33.002	-0.118	-0.118	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.844	0.932	36.513	7.157	7.157	0.000	0.000	0.000	0.000
155	A	156	THR	0	0.035	0.013	38.892	-0.092	-0.092	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.030	-0.012	31.435	-0.044	-0.044	0.000	0.000	0.000	0.000
157	A	158	PHE	0	0.035	0.007	32.331	-0.155	-0.155	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.817	-0.890	36.559	-7.287	-7.287	0.000	0.000	0.000	0.000
159	A	160	ARG	1	0.910	0.951	37.133	8.173	8.173	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.015	0.010	32.079	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	162	GLN	0	-0.026	-0.010	35.610	0.070	0.070	0.000	0.000	0.000	0.000
162	A	163	THR	0	0.011	0.010	38.736	0.176	0.176	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.135	-0.074	37.579	0.144	0.144	0.000	0.000	0.000	0.000
164	A	165	LYS	1	1.020	1.001	36.825	7.244	7.244	0.000	0.000	0.000	0.000
165	A	166	LYS	1	0.917	0.944	34.404	8.010	8.010	0.000	0.000	0.000	0.000
166	A	167	ALA	0	-0.011	0.019	33.658	-0.102	-0.102	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.752	-0.851	27.623	-10.948	-10.948	0.000	0.000	0.000	0.000
168	A	169	LEU	0	0.014	0.015	28.310	0.238	0.238	0.000	0.000	0.000	0.000
169	A	170	LEU	0	-0.037	-0.008	23.055	-0.333	-0.333	0.000	0.000	0.000	0.000
170	A	171	CYS	0	0.014	0.014	24.849	0.324	0.324	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.047	0.012	21.993	-0.538	-0.538	0.000	0.000	0.000	0.000
172	A	173	ILE	0	-0.001	0.014	17.649	0.553	0.553	0.000	0.000	0.000	0.000
173	A	174	GLN	0	0.002	-0.019	19.568	-0.263	-0.263	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.019	0.004	14.329	-0.015	-0.015	0.000	0.000	0.000	0.000
175	A	176	GLN	0	0.030	0.001	17.927	-0.243	-0.243	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.866	0.932	17.678	13.786	13.786	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.864	-0.939	17.726	-14.758	-14.758	0.000	0.000	0.000	0.000
178	A	179	GLU	-1	-0.848	-0.909	18.149	-15.436	-15.436	0.000	0.000	0.000	0.000
179	A	180	VAL	0	-0.030	-0.027	12.456	-0.944	-0.944	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.004	0.003	13.672	-1.783	-1.783	0.000	0.000	0.000	0.000
181	A	182	ASN	0	-0.054	-0.030	15.538	-0.540	-0.540	0.000	0.000	0.000	0.000
182	A	183	MET	0	-0.015	0.049	13.204	-0.667	-0.667	0.000	0.000	0.000	0.000
183	A	184	ASN	0	0.019	-0.001	11.368	-3.072	-3.072	0.000	0.000	0.000	0.000
184	A	185	ASN	0	0.054	0.010	5.246	-0.580	-0.580	0.000	0.000	0.000	0.000
185	A	186	GLN	0	0.039	0.010	8.259	-3.966	-3.966	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.871	-0.939	9.735	-18.123	-18.123	0.000	0.000	0.000	0.000
187	A	188	PHE	0	0.034	0.003	8.330	1.108	1.108	0.000	0.000	0.000	0.000
188	A	189	LEU	0	-0.046	-0.029	6.112	0.442	0.442	0.000	0.000	0.000	0.000
189	A	190	GLN	0	-0.045	-0.032	10.668	0.530	0.530	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.906	0.947	14.008	17.981	17.981	0.000	0.000	0.000	0.000
191	A	192	ILE	0	-0.020	-0.002	10.611	1.195	1.195	0.000	0.000	0.000	0.000
192	A	193	ASP	-1	-0.827	-0.913	13.686	-18.832	-18.832	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.809	-0.900	15.535	-16.012	-16.012	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.001	0.001	17.922	1.048	1.048	0.000	0.000	0.000	0.000
195	A	196	PHE	0	0.014	-0.013	13.753	0.845	0.845	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.792	0.889	17.447	18.119	18.119	0.000	0.000	0.000	0.000
197	A	198	GLN	0	-0.040	0.000	21.628	1.082	1.082	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.003	-0.010	20.696	0.558	0.558	0.000	0.000	0.000	0.000
199	A	200	ALA	0	-0.011	0.002	22.373	0.393	0.393	0.000	0.000	0.000	0.000
200	A	201	PHE	0	-0.031	-0.014	23.931	0.363	0.363	0.000	0.000	0.000	0.000
201	A	202	LEU	0	0.019	0.013	25.999	0.405	0.405	0.000	0.000	0.000	0.000
202	A	203	TYR	0	-0.050	-0.052	23.807	0.132	0.132	0.000	0.000	0.000	0.000
203	A	204	ARG	1	0.939	0.976	24.600	12.408	12.408	0.000	0.000	0.000	0.000
204	A	205	LEU	0	-0.045	-0.013	28.812	0.371	0.371	0.000	0.000	0.000	0.000
205	A	206	THR	0	-0.069	-0.051	28.426	0.180	0.180	0.000	0.000	0.000	0.000
206	A	207	GLN	0	-0.014	-0.011	27.347	0.353	0.353	0.000	0.000	0.000	0.000
207	A	208	LYS	1	0.986	0.997	30.136	8.633	8.633	0.000	0.000	0.000	0.000
208	A	209	VAL	0	-0.032	-0.016	33.665	0.266	0.266	0.000	0.000	0.000	0.000
209	A	210	THR	0	-0.096	-0.054	30.160	0.109	0.109	0.000	0.000	0.000	0.000
210	A	211	GLN	-1	-0.928	-0.941	33.057	-9.302	-9.302	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)