FMO DATABASE

FMODB ID: 1YL5Z

Calculation Name: 5TEW-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5TEW

Chain ID: A

ChEMBL ID:

UniProt ID: Q5F7X0

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	333
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4885917.402143
FMO2-HF: Nuclear repulsion	4754523.906328
FMO2-HF: Total energy	-131393.495815
FMO2-MP2: Total energy	-131774.449364

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:4:LYS)

Summations of interaction energy for fragment #1(A:4:LYS)

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.
-530.16	-520.877	26.231	-17.367	-18.144	-0.214

Interaction energy analysis for fragmet #1(A:4:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.678 / q_NPA : 1.832

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	6	VAL	0	-0.006	-0.004	3.391	-0.568	1.437	0.018	-0.720	-1.303	-0.002
4	A	7	LEU	0	0.006	0.008	5.341	5.387	5.410	-0.001	-0.002	-0.020	0.000
33	A	36	ASP	-1	-0.906	-0.942	4.110	-82.865	-82.496	0.000	-0.116	-0.253	0.000
34	A	37	THR	0	-0.131	-0.071	2.123	-51.272	-44.969	4.675	-5.334	-5.643	-0.074
35	A	38	GLU	-1	-0.802	-0.886	3.170	-66.179	-64.769	0.018	-0.509	-0.919	-0.001
36	A	39	SER	0	0.007	-0.005	4.874	-2.125	-2.107	-0.001	-0.010	-0.007	0.000
149	A	152	ASN	0	0.002	-0.004	2.775	-14.312	-11.717	0.712	-1.370	-1.938	-0.013
150	A	153	GLU	-1	-0.771	-0.861	1.727	-169.335	-173.186	20.805	-9.173	-7.780	-0.124
151	A	154	VAL	0	0.058	0.025	5.374	1.580	1.584	-0.001	-0.001	-0.001	0.000
185	A	188	LYS	1	0.827	0.898	3.189	98.311	98.718	0.006	-0.132	-0.280	0.000
5	A	8	THR	0	0.005	-0.004	9.072	1.013	1.013	0.000	0.000	0.000	0.000
6	A	9	GLY	0	0.040	0.029	12.160	1.182	1.182	0.000	0.000	0.000	0.000
7	A	10	VAL	0	-0.051	-0.030	15.816	0.550	0.550	0.000	0.000	0.000	0.000
8	A	11	THR	0	0.006	0.002	18.609	0.926	0.926	0.000	0.000	0.000	0.000
9	A	12	THR	0	0.034	0.023	22.246	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	13	THR	0	0.015	-0.006	25.284	1.032	1.032	0.000	0.000	0.000	0.000
11	A	14	GLY	0	0.025	0.005	28.005	0.491	0.491	0.000	0.000	0.000	0.000
12	A	15	THR	0	-0.010	0.005	27.440	-0.680	-0.680	0.000	0.000	0.000	0.000
13	A	16	PRO	0	-0.010	0.002	24.362	0.397	0.397	0.000	0.000	0.000	0.000
14	A	17	HIS	0	-0.001	-0.001	25.768	0.899	0.899	0.000	0.000	0.000	0.000
15	A	18	LEU	0	0.061	0.016	25.457	-1.040	-1.040	0.000	0.000	0.000	0.000
16	A	19	GLY	0	0.046	0.014	24.557	-0.796	-0.796	0.000	0.000	0.000	0.000
17	A	20	ASN	0	-0.055	-0.022	21.701	-0.194	-0.194	0.000	0.000	0.000	0.000
18	A	21	TYR	0	-0.002	-0.032	20.470	-1.772	-1.772	0.000	0.000	0.000	0.000
19	A	22	VAL	0	0.003	-0.003	20.254	-1.370	-1.370	0.000	0.000	0.000	0.000
20	A	23	GLY	0	-0.006	-0.008	19.458	-1.138	-1.138	0.000	0.000	0.000	0.000
21	A	24	ALA	0	-0.020	-0.010	16.223	-1.286	-1.286	0.000	0.000	0.000	0.000
22	A	25	ILE	0	-0.008	-0.003	15.712	-1.935	-1.935	0.000	0.000	0.000	0.000
23	A	26	ARG	1	0.827	0.892	16.632	25.429	25.429	0.000	0.000	0.000	0.000
24	A	27	PRO	0	-0.055	-0.040	14.285	-1.227	-1.227	0.000	0.000	0.000	0.000
25	A	28	ALA	0	0.037	0.021	11.832	-2.544	-2.544	0.000	0.000	0.000	0.000
26	A	29	VAL	0	-0.002	-0.002	12.166	-3.264	-3.264	0.000	0.000	0.000	0.000
27	A	30	ARG	1	0.941	0.985	13.740	37.147	37.147	0.000	0.000	0.000	0.000
28	A	31	ALA	0	-0.004	-0.007	8.819	-1.277	-1.277	0.000	0.000	0.000	0.000
29	A	32	ALA	0	0.000	-0.001	9.285	-5.383	-5.383	0.000	0.000	0.000	0.000
30	A	33	GLN	0	-0.060	-0.044	10.149	1.509	1.509	0.000	0.000	0.000	0.000
31	A	34	ASN	0	-0.033	-0.020	5.158	7.557	7.557	0.000	0.000	0.000	0.000
32	A	35	PRO	0	0.024	0.020	6.825	-6.135	-6.135	0.000	0.000	0.000	0.000
37	A	40	PHE	0	0.029	0.005	7.608	5.696	5.696	0.000	0.000	0.000	0.000
38	A	41	LEU	0	-0.038	-0.016	10.594	-0.904	-0.904	0.000	0.000	0.000	0.000
39	A	42	PHE	0	0.011	0.016	13.484	2.058	2.058	0.000	0.000	0.000	0.000
40	A	43	LEU	0	0.009	-0.001	16.598	0.384	0.384	0.000	0.000	0.000	0.000
41	A	44	ALA	0	-0.010	-0.011	19.436	0.459	0.459	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.747	-0.864	21.082	-24.502	-24.502	0.000	0.000	0.000	0.000
43	A	46	TYR	0	0.012	0.002	24.051	1.054	1.054	0.000	0.000	0.000	0.000
44	A	47	HIS	0	-0.049	-0.037	20.135	1.751	1.751	0.000	0.000	0.000	0.000
45	A	48	GLY	0	-0.012	0.002	24.864	0.553	0.553	0.000	0.000	0.000	0.000
46	A	49	ILE	0	-0.008	-0.017	27.474	0.648	0.648	0.000	0.000	0.000	0.000
47	A	50	ILE	0	-0.067	-0.011	25.339	0.594	0.594	0.000	0.000	0.000	0.000
48	A	51	LYS	1	0.807	0.865	29.773	18.262	18.262	0.000	0.000	0.000	0.000
49	A	52	CYS	0	-0.063	0.003	31.233	0.650	0.650	0.000	0.000	0.000	0.000
50	A	53	HIS	0	0.011	-0.006	32.921	0.208	0.208	0.000	0.000	0.000	0.000
51	A	54	GLU	-1	-0.906	-0.950	35.986	-16.945	-16.945	0.000	0.000	0.000	0.000
52	A	55	GLN	0	-0.019	-0.018	35.293	-0.139	-0.139	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.809	-0.888	35.301	-17.730	-17.730	0.000	0.000	0.000	0.000
54	A	57	MET	0	-0.029	-0.003	31.568	-0.857	-0.857	0.000	0.000	0.000	0.000
55	A	58	ILE	0	0.050	0.035	27.947	-0.668	-0.668	0.000	0.000	0.000	0.000
56	A	59	HIS	0	-0.028	-0.001	28.927	-1.286	-1.286	0.000	0.000	0.000	0.000
57	A	60	GLN	0	0.030	0.000	30.174	-0.772	-0.772	0.000	0.000	0.000	0.000
58	A	61	SER	0	-0.013	-0.020	27.458	-0.502	-0.502	0.000	0.000	0.000	0.000
59	A	62	THR	0	-0.023	-0.029	25.036	-1.253	-1.253	0.000	0.000	0.000	0.000
60	A	63	GLN	0	-0.001	0.005	25.736	-0.678	-0.678	0.000	0.000	0.000	0.000
61	A	64	ALA	0	0.032	0.020	27.262	-0.544	-0.544	0.000	0.000	0.000	0.000
62	A	65	VAL	0	-0.009	0.001	21.775	-0.564	-0.564	0.000	0.000	0.000	0.000
63	A	66	ALA	0	0.020	0.011	22.318	-1.191	-1.191	0.000	0.000	0.000	0.000
64	A	67	ALA	0	0.039	0.020	23.085	-0.750	-0.750	0.000	0.000	0.000	0.000
65	A	68	THR	0	-0.036	-0.035	22.254	0.090	0.090	0.000	0.000	0.000	0.000
66	A	69	TRP	0	0.044	0.014	15.395	-0.926	-0.926	0.000	0.000	0.000	0.000
67	A	70	LEU	0	0.008	0.016	20.187	-0.789	-0.789	0.000	0.000	0.000	0.000
68	A	71	ALA	0	-0.032	-0.008	22.100	0.018	0.018	0.000	0.000	0.000	0.000
69	A	72	CYS	0	-0.075	-0.052	20.713	0.532	0.532	0.000	0.000	0.000	0.000
70	A	73	GLY	0	0.012	0.017	20.394	-0.774	-0.774	0.000	0.000	0.000	0.000
71	A	74	LEU	0	-0.043	-0.026	14.074	-1.696	-1.696	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.808	-0.895	14.879	-35.030	-35.030	0.000	0.000	0.000	0.000
73	A	76	PRO	0	0.028	0.000	14.745	-2.688	-2.688	0.000	0.000	0.000	0.000
74	A	77	GLU	-1	-0.928	-0.942	15.425	-32.502	-32.502	0.000	0.000	0.000	0.000
75	A	78	ARG	1	0.806	0.910	10.073	42.570	42.570	0.000	0.000	0.000	0.000
76	A	79	THR	0	-0.036	-0.010	10.343	-5.890	-5.890	0.000	0.000	0.000	0.000
77	A	80	THR	0	-0.040	-0.006	10.424	4.713	4.713	0.000	0.000	0.000	0.000
78	A	81	PHE	0	0.012	-0.007	12.715	-0.840	-0.840	0.000	0.000	0.000	0.000
79	A	82	TYR	0	0.015	0.007	13.553	0.834	0.834	0.000	0.000	0.000	0.000
80	A	83	ARG	1	0.767	0.837	18.564	23.509	23.509	0.000	0.000	0.000	0.000
81	A	84	GLN	0	-0.016	-0.040	20.235	0.308	0.308	0.000	0.000	0.000	0.000
82	A	85	SER	0	-0.085	-0.087	21.261	0.099	0.099	0.000	0.000	0.000	0.000
83	A	86	ASP	-1	-0.822	-0.878	21.632	-24.611	-24.611	0.000	0.000	0.000	0.000
84	A	87	ILE	0	-0.061	-0.035	18.009	-0.405	-0.405	0.000	0.000	0.000	0.000
85	A	88	PRO	0	0.013	-0.001	21.209	-0.080	-0.080	0.000	0.000	0.000	0.000
86	A	89	GLU	-1	-0.719	-0.840	19.349	-26.483	-26.483	0.000	0.000	0.000	0.000
87	A	90	VAL	0	0.029	0.011	18.020	-0.091	-0.091	0.000	0.000	0.000	0.000
88	A	91	MET	0	-0.005	-0.002	20.496	0.356	0.356	0.000	0.000	0.000	0.000
89	A	92	GLU	-1	-0.857	-0.910	23.495	-23.010	-23.010	0.000	0.000	0.000	0.000
90	A	93	LEU	0	0.010	0.010	17.306	0.488	0.488	0.000	0.000	0.000	0.000
91	A	94	ASN	0	0.049	0.015	21.618	-0.274	-0.274	0.000	0.000	0.000	0.000
92	A	95	TRP	0	-0.009	0.016	23.280	0.564	0.564	0.000	0.000	0.000	0.000
93	A	96	ILE	0	0.033	0.015	22.675	0.498	0.498	0.000	0.000	0.000	0.000
94	A	97	LEU	0	0.026	0.007	18.654	0.218	0.218	0.000	0.000	0.000	0.000
95	A	98	THR	0	-0.025	-0.018	23.201	0.516	0.516	0.000	0.000	0.000	0.000
96	A	99	CYS	0	-0.078	-0.030	26.566	0.778	0.778	0.000	0.000	0.000	0.000
97	A	100	ILE	0	-0.042	-0.019	21.948	0.740	0.740	0.000	0.000	0.000	0.000
98	A	101	THR	0	-0.027	-0.013	24.339	-0.545	-0.545	0.000	0.000	0.000	0.000
99	A	102	ALA	0	-0.036	-0.013	26.006	0.903	0.903	0.000	0.000	0.000	0.000
100	A	103	LYS	1	0.988	0.982	28.000	17.725	17.725	0.000	0.000	0.000	0.000
101	A	104	GLY	0	-0.015	-0.013	30.120	0.002	0.002	0.000	0.000	0.000	0.000
102	A	105	LEU	0	-0.035	-0.017	22.036	0.276	0.276	0.000	0.000	0.000	0.000
103	A	106	MET	0	0.045	0.032	23.431	-0.442	-0.442	0.000	0.000	0.000	0.000
104	A	107	ASN	0	0.017	0.006	27.582	0.227	0.227	0.000	0.000	0.000	0.000
105	A	108	ARG	1	0.911	0.955	25.818	22.580	22.580	0.000	0.000	0.000	0.000
106	A	109	ALA	0	0.035	0.034	25.109	-0.446	-0.446	0.000	0.000	0.000	0.000
107	A	110	HIS	0	-0.028	-0.031	24.346	1.527	1.527	0.000	0.000	0.000	0.000
108	A	111	ALA	0	0.042	0.018	26.193	0.805	0.805	0.000	0.000	0.000	0.000
109	A	112	TYR	0	-0.048	-0.040	27.979	0.447	0.447	0.000	0.000	0.000	0.000
110	A	113	LYS	1	0.955	0.971	28.133	21.507	21.507	0.000	0.000	0.000	0.000
111	A	114	ALA	0	-0.012	0.000	29.888	0.618	0.618	0.000	0.000	0.000	0.000
112	A	115	ALA	0	0.020	0.019	31.842	0.541	0.541	0.000	0.000	0.000	0.000
113	A	116	VAL	0	0.015	0.016	34.341	0.537	0.537	0.000	0.000	0.000	0.000
114	A	117	GLN	0	-0.019	0.014	34.347	0.742	0.742	0.000	0.000	0.000	0.000
115	A	118	ALA	0	-0.004	0.000	35.797	0.398	0.398	0.000	0.000	0.000	0.000
116	A	119	ASN	0	-0.019	-0.028	37.466	0.622	0.622	0.000	0.000	0.000	0.000
117	A	120	ALA	0	0.008	0.007	39.535	0.409	0.409	0.000	0.000	0.000	0.000
118	A	121	GLU	0	-0.063	-0.068	37.818	0.437	0.437	0.000	0.000	0.000	0.000
119	A	122	ASN	0	-0.109	-0.047	41.400	0.113	0.113	0.000	0.000	0.000	0.000
120	A	123	GLY	0	-0.010	0.004	43.411	0.284	0.284	0.000	0.000	0.000	0.000
121	A	124	GLN	0	-0.058	-0.016	42.856	0.416	0.416	0.000	0.000	0.000	0.000
122	A	125	GLU	-1	-0.933	-0.973	43.579	-13.023	-13.023	0.000	0.000	0.000	0.000
123	A	126	ASP	-1	-0.908	-0.950	42.169	-15.019	-15.019	0.000	0.000	0.000	0.000
124	A	127	PRO	0	-0.037	-0.033	38.398	-0.259	-0.259	0.000	0.000	0.000	0.000
125	A	128	ASP	-1	-0.807	-0.891	36.950	-17.364	-17.364	0.000	0.000	0.000	0.000
126	A	129	PHE	0	0.020	0.026	38.703	-0.072	-0.072	0.000	0.000	0.000	0.000
127	A	130	GLY	0	0.015	0.012	39.272	-0.225	-0.225	0.000	0.000	0.000	0.000
128	A	131	VAL	0	-0.050	-0.024	33.619	-0.609	-0.609	0.000	0.000	0.000	0.000
129	A	132	GLU	-1	-0.821	-0.889	34.337	-16.907	-16.907	0.000	0.000	0.000	0.000
130	A	133	MET	0	0.013	-0.012	32.278	-0.477	-0.477	0.000	0.000	0.000	0.000
131	A	134	GLY	0	0.040	0.037	29.416	-0.644	-0.644	0.000	0.000	0.000	0.000
132	A	135	LEU	0	0.008	-0.008	28.336	-0.863	-0.863	0.000	0.000	0.000	0.000
133	A	136	PHE	0	-0.044	-0.018	28.554	-0.501	-0.501	0.000	0.000	0.000	0.000
134	A	137	SER	0	0.005	-0.024	27.238	-0.321	-0.321	0.000	0.000	0.000	0.000
135	A	138	TYR	0	-0.004	0.003	22.088	-0.382	-0.382	0.000	0.000	0.000	0.000
136	A	139	PRO	0	0.014	-0.001	21.331	-1.214	-1.214	0.000	0.000	0.000	0.000
137	A	140	ILE	0	0.000	0.017	20.498	-1.498	-1.498	0.000	0.000	0.000	0.000
138	A	141	LEU	0	0.006	0.018	20.974	-1.020	-1.020	0.000	0.000	0.000	0.000
139	A	142	MET	0	-0.019	-0.006	16.020	-0.528	-0.528	0.000	0.000	0.000	0.000
140	A	143	THR	0	-0.006	-0.015	16.637	-2.518	-2.518	0.000	0.000	0.000	0.000
141	A	144	ALA	0	-0.004	-0.004	16.314	-1.997	-1.997	0.000	0.000	0.000	0.000
142	A	145	ASP	-1	-0.776	-0.887	16.286	-32.635	-32.635	0.000	0.000	0.000	0.000
143	A	146	ILE	0	-0.021	-0.009	10.946	-2.476	-2.476	0.000	0.000	0.000	0.000
144	A	147	LEU	0	-0.024	-0.018	11.891	-3.177	-3.177	0.000	0.000	0.000	0.000
145	A	148	MET	0	-0.057	0.012	13.169	-0.634	-0.634	0.000	0.000	0.000	0.000
146	A	149	PHE	0	0.017	-0.004	10.219	0.799	0.799	0.000	0.000	0.000	0.000
147	A	150	ASN	0	0.028	0.009	8.560	-4.484	-4.484	0.000	0.000	0.000	0.000
148	A	151	ALA	0	-0.013	0.010	6.727	-6.643	-6.643	0.000	0.000	0.000	0.000
152	A	155	PRO	0	-0.047	-0.023	7.584	1.886	1.886	0.000	0.000	0.000	0.000
153	A	156	VAL	0	-0.023	0.001	9.737	3.869	3.869	0.000	0.000	0.000	0.000
154	A	157	GLY	0	0.057	0.032	13.132	-0.085	-0.085	0.000	0.000	0.000	0.000
155	A	158	ARG	1	1.000	0.970	15.986	27.163	27.163	0.000	0.000	0.000	0.000
156	A	159	ASP	-1	-0.919	-0.952	17.058	-27.131	-27.131	0.000	0.000	0.000	0.000
157	A	160	GLN	0	0.001	-0.004	16.304	-0.212	-0.212	0.000	0.000	0.000	0.000
158	A	161	ILE	0	0.030	0.027	13.705	-0.868	-0.868	0.000	0.000	0.000	0.000
159	A	162	GLN	0	0.024	0.022	15.752	0.367	0.367	0.000	0.000	0.000	0.000
160	A	163	HIS	0	-0.004	-0.023	17.279	1.711	1.711	0.000	0.000	0.000	0.000
161	A	164	VAL	0	0.018	0.026	10.907	0.011	0.011	0.000	0.000	0.000	0.000
162	A	165	GLU	-1	-0.872	-0.940	14.247	-37.789	-37.789	0.000	0.000	0.000	0.000
163	A	166	MET	0	-0.046	-0.027	15.959	1.098	1.098	0.000	0.000	0.000	0.000
164	A	167	ALA	0	0.058	0.022	14.672	0.858	0.858	0.000	0.000	0.000	0.000
165	A	168	ARG	1	0.807	0.893	10.053	45.912	45.912	0.000	0.000	0.000	0.000
166	A	169	ASP	-1	-0.913	-0.956	15.308	-26.079	-26.079	0.000	0.000	0.000	0.000
167	A	170	ILE	0	-0.006	-0.017	19.105	0.834	0.834	0.000	0.000	0.000	0.000
168	A	171	ALA	0	0.031	0.017	15.065	0.848	0.848	0.000	0.000	0.000	0.000
169	A	172	GLY	0	0.027	0.011	17.121	0.479	0.479	0.000	0.000	0.000	0.000
170	A	173	ARG	1	0.868	0.931	18.397	25.864	25.864	0.000	0.000	0.000	0.000
171	A	174	PHE	0	0.006	0.005	18.980	1.372	1.372	0.000	0.000	0.000	0.000
172	A	175	ASN	0	0.003	-0.019	15.208	1.530	1.530	0.000	0.000	0.000	0.000
173	A	176	HIS	0	-0.058	-0.028	19.711	1.023	1.023	0.000	0.000	0.000	0.000
174	A	177	ARG	1	0.848	0.949	22.894	22.560	22.560	0.000	0.000	0.000	0.000
175	A	178	PHE	0	-0.022	-0.009	22.514	1.201	1.201	0.000	0.000	0.000	0.000
176	A	179	GLN	0	0.029	0.001	19.870	0.127	0.127	0.000	0.000	0.000	0.000
177	A	180	GLU	-1	-0.956	-0.981	15.934	-35.339	-35.339	0.000	0.000	0.000	0.000
178	A	181	LEU	0	-0.047	0.002	15.333	-0.434	-0.434	0.000	0.000	0.000	0.000
179	A	182	PHE	0	-0.008	0.001	13.115	-1.793	-1.793	0.000	0.000	0.000	0.000
180	A	183	THR	0	-0.006	0.002	7.795	2.117	2.117	0.000	0.000	0.000	0.000
181	A	184	LEU	0	-0.006	-0.006	10.875	1.970	1.970	0.000	0.000	0.000	0.000
182	A	185	PRO	0	-0.003	0.020	8.450	-4.432	-4.432	0.000	0.000	0.000	0.000
183	A	186	GLU	-1	-0.847	-0.928	6.064	-57.867	-57.867	0.000	0.000	0.000	0.000
184	A	187	VAL	0	-0.026	-0.018	7.868	-1.338	-1.338	0.000	0.000	0.000	0.000
186	A	189	ILE	0	0.029	0.014	7.749	4.090	4.090	0.000	0.000	0.000	0.000
187	A	190	ASP	-1	-0.892	-0.953	9.310	-45.784	-45.784	0.000	0.000	0.000	0.000
188	A	191	GLU	-1	-0.904	-0.951	11.399	-32.892	-32.892	0.000	0.000	0.000	0.000
189	A	192	ASN	0	-0.119	-0.076	14.436	1.018	1.018	0.000	0.000	0.000	0.000
190	A	193	VAL	0	-0.026	0.014	15.159	2.134	2.134	0.000	0.000	0.000	0.000
191	A	194	GLU	-1	-0.859	-0.911	17.112	-23.402	-23.402	0.000	0.000	0.000	0.000
192	A	195	LEU	0	-0.022	-0.012	19.829	0.721	0.721	0.000	0.000	0.000	0.000
193	A	196	LEU	0	0.032	0.024	22.181	1.006	1.006	0.000	0.000	0.000	0.000
194	A	197	VAL	0	0.009	0.010	25.429	0.031	0.031	0.000	0.000	0.000	0.000
195	A	198	GLY	0	0.030	-0.007	28.889	-0.088	-0.088	0.000	0.000	0.000	0.000
196	A	199	LEU	0	-0.067	-0.046	31.481	0.282	0.282	0.000	0.000	0.000	0.000
197	A	200	ASP	-1	-0.732	-0.850	34.045	-17.496	-17.496	0.000	0.000	0.000	0.000
198	A	201	GLY	0	0.030	0.020	32.803	0.269	0.269	0.000	0.000	0.000	0.000
199	A	202	ARG	1	0.825	0.920	31.262	17.244	17.244	0.000	0.000	0.000	0.000
200	A	203	LYS	1	0.905	0.947	24.753	22.920	22.920	0.000	0.000	0.000	0.000
201	A	204	MET	0	-0.024	0.032	27.131	0.427	0.427	0.000	0.000	0.000	0.000
202	A	205	SER	0	0.003	-0.012	26.859	-1.094	-1.094	0.000	0.000	0.000	0.000
203	A	206	LYS	1	0.924	0.951	27.054	22.963	22.963	0.000	0.000	0.000	0.000
204	A	207	SER	0	-0.006	0.006	30.299	0.461	0.461	0.000	0.000	0.000	0.000
205	A	208	TYR	0	-0.025	-0.020	30.463	0.436	0.436	0.000	0.000	0.000	0.000
206	A	209	GLY	0	0.028	0.025	33.609	0.471	0.471	0.000	0.000	0.000	0.000
207	A	210	ASN	0	-0.066	-0.036	31.110	0.007	0.007	0.000	0.000	0.000	0.000
208	A	211	THR	0	0.022	-0.005	29.961	-0.194	-0.194	0.000	0.000	0.000	0.000
209	A	212	ILE	0	0.027	0.007	30.962	0.729	0.729	0.000	0.000	0.000	0.000
210	A	213	PRO	0	-0.042	-0.035	30.220	-0.743	-0.743	0.000	0.000	0.000	0.000
211	A	214	LEU	0	0.040	0.040	24.521	0.152	0.152	0.000	0.000	0.000	0.000
212	A	215	TRP	0	0.009	-0.003	25.032	0.395	0.395	0.000	0.000	0.000	0.000
213	A	216	GLU	-1	-0.800	-0.894	31.169	-17.179	-17.179	0.000	0.000	0.000	0.000
214	A	217	ASN	0	0.065	0.035	34.432	-0.134	-0.134	0.000	0.000	0.000	0.000
215	A	218	ASP	-1	-0.786	-0.891	36.144	-17.366	-17.366	0.000	0.000	0.000	0.000
216	A	219	LYS	1	0.975	0.981	37.849	13.853	13.853	0.000	0.000	0.000	0.000
217	A	220	LYS	1	0.816	0.902	36.225	17.390	17.390	0.000	0.000	0.000	0.000
218	A	221	THR	0	0.075	0.036	33.715	-0.175	-0.175	0.000	0.000	0.000	0.000
219	A	222	GLN	0	0.000	0.004	36.465	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	223	LYS	1	0.901	0.950	39.295	14.430	14.430	0.000	0.000	0.000	0.000
221	A	224	SER	0	-0.074	-0.066	35.411	0.294	0.294	0.000	0.000	0.000	0.000
222	A	225	VAL	0	0.046	0.017	34.474	-0.015	-0.015	0.000	0.000	0.000	0.000
223	A	226	ASN	0	-0.016	-0.033	36.947	-0.067	-0.067	0.000	0.000	0.000	0.000
224	A	227	LYS	1	0.874	0.960	36.604	17.063	17.063	0.000	0.000	0.000	0.000
225	A	228	ILE	0	-0.044	-0.011	34.525	-0.075	-0.075	0.000	0.000	0.000	0.000
226	A	229	ILE	0	0.002	0.015	37.317	0.371	0.371	0.000	0.000	0.000	0.000
227	A	230	THR	0	0.016	0.023	38.781	-0.226	-0.226	0.000	0.000	0.000	0.000
228	A	231	ASN	0	0.028	0.007	41.427	0.155	0.155	0.000	0.000	0.000	0.000
229	A	232	MET	0	-0.018	-0.009	44.459	0.017	0.017	0.000	0.000	0.000	0.000
230	A	233	LYS	1	0.808	0.933	43.887	14.071	14.071	0.000	0.000	0.000	0.000
231	A	234	GLU	-1	-0.865	-0.945	47.457	-12.223	-12.223	0.000	0.000	0.000	0.000
232	A	235	PRO	0	-0.071	-0.062	48.182	-0.281	-0.281	0.000	0.000	0.000	0.000
233	A	236	GLY	0	0.038	0.036	49.037	-0.014	-0.014	0.000	0.000	0.000	0.000
234	A	237	GLU	-1	-0.921	-0.948	46.952	-12.799	-12.799	0.000	0.000	0.000	0.000
235	A	238	PRO	0	0.024	0.022	45.087	-0.283	-0.283	0.000	0.000	0.000	0.000
236	A	239	LYS	1	0.753	0.871	41.208	13.870	13.870	0.000	0.000	0.000	0.000
237	A	240	GLN	0	-0.016	-0.021	38.391	0.046	0.046	0.000	0.000	0.000	0.000
238	A	241	PRO	0	0.002	-0.003	33.505	0.013	0.013	0.000	0.000	0.000	0.000
239	A	242	ASP	-1	-0.966	-0.994	34.280	-17.259	-17.259	0.000	0.000	0.000	0.000
240	A	243	GLU	-1	-0.793	-0.888	35.317	-14.510	-14.510	0.000	0.000	0.000	0.000
241	A	244	SER	0	-0.002	-0.034	36.411	0.227	0.227	0.000	0.000	0.000	0.000
242	A	245	PRO	0	-0.019	-0.003	32.624	-0.415	-0.415	0.000	0.000	0.000	0.000
243	A	246	LEU	0	-0.015	-0.008	32.279	-0.607	-0.607	0.000	0.000	0.000	0.000
244	A	247	PHE	0	0.025	0.030	30.476	-0.226	-0.226	0.000	0.000	0.000	0.000
245	A	248	GLU	-1	-0.797	-0.914	27.419	-21.892	-21.892	0.000	0.000	0.000	0.000
246	A	249	ILE	0	-0.062	-0.031	28.227	-0.801	-0.801	0.000	0.000	0.000	0.000
247	A	250	TYR	0	0.012	0.000	29.468	-0.628	-0.628	0.000	0.000	0.000	0.000
248	A	251	LYS	1	0.806	0.892	25.320	22.284	22.284	0.000	0.000	0.000	0.000
249	A	252	ALA	0	-0.014	0.008	24.870	-0.770	-0.770	0.000	0.000	0.000	0.000
250	A	253	PHE	0	0.008	0.001	24.918	-1.143	-1.143	0.000	0.000	0.000	0.000
251	A	254	SER	0	-0.022	-0.021	26.579	0.914	0.914	0.000	0.000	0.000	0.000
252	A	255	THR	0	-0.012	-0.016	25.496	-0.722	-0.722	0.000	0.000	0.000	0.000
253	A	256	PRO	0	0.055	0.008	24.330	0.700	0.700	0.000	0.000	0.000	0.000
254	A	257	SER	0	0.025	0.017	27.200	0.481	0.481	0.000	0.000	0.000	0.000
255	A	258	GLU	-1	-0.769	-0.848	29.491	-19.925	-19.925	0.000	0.000	0.000	0.000
256	A	259	THR	0	-0.052	-0.020	28.299	0.369	0.369	0.000	0.000	0.000	0.000
257	A	260	ALA	0	-0.009	0.010	31.256	0.453	0.453	0.000	0.000	0.000	0.000
258	A	261	GLU	-1	-0.896	-0.942	33.066	-15.588	-15.588	0.000	0.000	0.000	0.000
259	A	262	PHE	0	-0.015	-0.019	34.072	0.529	0.529	0.000	0.000	0.000	0.000
260	A	263	THR	0	-0.017	-0.032	33.700	0.255	0.255	0.000	0.000	0.000	0.000
261	A	264	GLN	0	-0.058	-0.030	36.313	0.131	0.131	0.000	0.000	0.000	0.000
262	A	265	MET	0	-0.001	-0.001	38.962	0.292	0.292	0.000	0.000	0.000	0.000
263	A	266	LEU	0	-0.040	-0.026	36.819	0.356	0.356	0.000	0.000	0.000	0.000
264	A	267	ALA	0	0.001	0.013	40.497	0.364	0.364	0.000	0.000	0.000	0.000
265	A	268	ASP	-1	-0.878	-0.932	42.210	-13.723	-13.723	0.000	0.000	0.000	0.000
266	A	269	GLY	0	-0.007	0.003	44.247	0.302	0.302	0.000	0.000	0.000	0.000
267	A	270	LEU	0	-0.024	-0.003	40.031	0.198	0.198	0.000	0.000	0.000	0.000
268	A	271	ALA	0	0.017	0.005	44.031	-0.034	-0.034	0.000	0.000	0.000	0.000
269	A	272	TRP	0	0.069	0.018	38.603	-0.451	-0.451	0.000	0.000	0.000	0.000
270	A	273	GLY	0	0.007	-0.004	41.926	-0.326	-0.326	0.000	0.000	0.000	0.000
271	A	274	GLU	-1	-0.813	-0.885	42.690	-14.563	-14.563	0.000	0.000	0.000	0.000
272	A	275	ALA	0	0.068	0.030	38.767	-0.345	-0.345	0.000	0.000	0.000	0.000
273	A	276	LYS	0	-0.045	0.013	37.883	-0.451	-0.451	0.000	0.000	0.000	0.000
274	A	277	LYS	1	0.802	0.878	38.289	14.009	14.009	0.000	0.000	0.000	0.000
275	A	278	LEU	0	0.020	0.003	37.216	-0.325	-0.325	0.000	0.000	0.000	0.000
276	A	279	SER	0	0.004	-0.009	34.207	-0.640	-0.640	0.000	0.000	0.000	0.000
277	A	280	ALA	0	-0.044	-0.025	33.759	-0.549	-0.549	0.000	0.000	0.000	0.000
278	A	281	ALA	0	-0.024	-0.006	34.824	-0.351	-0.351	0.000	0.000	0.000	0.000
279	A	282	LYS	1	0.858	0.925	29.675	20.011	20.011	0.000	0.000	0.000	0.000
280	A	283	ILE	0	-0.018	-0.001	29.959	-0.553	-0.553	0.000	0.000	0.000	0.000
281	A	284	ASN	0	-0.005	-0.015	30.399	-0.776	-0.776	0.000	0.000	0.000	0.000
282	A	285	ALA	0	-0.014	-0.005	32.073	-0.219	-0.219	0.000	0.000	0.000	0.000
283	A	286	GLU	-1	-0.799	-0.854	24.050	-25.760	-25.760	0.000	0.000	0.000	0.000
284	A	287	LEU	0	-0.019	-0.017	26.236	-0.589	-0.589	0.000	0.000	0.000	0.000
285	A	288	ALA	0	0.002	0.012	28.784	-0.015	-0.015	0.000	0.000	0.000	0.000
286	A	289	GLU	-1	-0.824	-0.902	27.241	-22.102	-22.102	0.000	0.000	0.000	0.000
287	A	290	LEU	0	-0.010	-0.007	23.968	-0.068	-0.068	0.000	0.000	0.000	0.000
288	A	291	ARG	1	0.851	0.909	27.468	19.587	19.587	0.000	0.000	0.000	0.000
289	A	292	GLU	-1	-0.854	-0.907	30.640	-17.781	-17.781	0.000	0.000	0.000	0.000
290	A	293	ARG	1	0.842	0.924	23.153	25.210	25.210	0.000	0.000	0.000	0.000
291	A	294	TYR	0	0.016	0.000	27.434	-0.038	-0.038	0.000	0.000	0.000	0.000
292	A	295	ASN	0	-0.049	-0.023	29.426	0.095	0.095	0.000	0.000	0.000	0.000
293	A	296	ALA	0	0.010	0.017	30.904	0.405	0.405	0.000	0.000	0.000	0.000
294	A	297	LEU	0	-0.006	-0.003	25.592	0.146	0.146	0.000	0.000	0.000	0.000
295	A	298	THR	0	-0.042	-0.042	29.786	0.326	0.326	0.000	0.000	0.000	0.000
296	A	299	SER	0	-0.062	-0.032	32.021	0.648	0.648	0.000	0.000	0.000	0.000
297	A	300	ASN	0	-0.094	-0.040	31.958	0.857	0.857	0.000	0.000	0.000	0.000
298	A	301	PRO	0	0.046	0.013	30.173	-0.665	-0.665	0.000	0.000	0.000	0.000
299	A	302	SER	0	0.006	-0.002	29.242	-0.518	-0.518	0.000	0.000	0.000	0.000
300	A	303	GLN	0	0.004	-0.001	27.668	0.065	0.065	0.000	0.000	0.000	0.000
301	A	304	ILE	0	-0.020	-0.006	24.704	-1.069	-1.069	0.000	0.000	0.000	0.000
302	A	305	GLU	-1	-0.774	-0.841	24.482	-23.589	-23.589	0.000	0.000	0.000	0.000
303	A	306	GLU	-1	-0.895	-0.945	24.973	-22.016	-22.016	0.000	0.000	0.000	0.000
304	A	307	ILE	0	-0.023	-0.006	20.075	-1.034	-1.034	0.000	0.000	0.000	0.000
305	A	308	LEU	0	-0.021	-0.004	20.296	-1.478	-1.478	0.000	0.000	0.000	0.000
306	A	309	GLN	0	-0.015	-0.013	20.786	-1.298	-1.298	0.000	0.000	0.000	0.000
307	A	310	ALA	0	-0.012	-0.003	19.966	-0.608	-0.608	0.000	0.000	0.000	0.000
308	A	311	GLY	0	-0.005	-0.001	16.568	-1.381	-1.381	0.000	0.000	0.000	0.000
309	A	312	ALA	0	0.045	0.010	16.349	-1.901	-1.901	0.000	0.000	0.000	0.000
310	A	313	GLN	0	-0.008	0.000	18.175	-1.530	-1.530	0.000	0.000	0.000	0.000
311	A	314	LYS	1	0.829	0.916	13.350	37.658	37.658	0.000	0.000	0.000	0.000
312	A	315	ALA	0	0.039	0.019	13.657	-1.371	-1.371	0.000	0.000	0.000	0.000
313	A	316	ARG	1	0.832	0.863	14.718	25.410	25.410	0.000	0.000	0.000	0.000
314	A	317	LYS	1	0.827	0.922	14.778	32.770	32.770	0.000	0.000	0.000	0.000
315	A	318	GLU	-1	-0.808	-0.892	9.447	-49.240	-49.240	0.000	0.000	0.000	0.000
316	A	319	ALA	0	-0.008	-0.008	13.236	0.596	0.596	0.000	0.000	0.000	0.000
317	A	320	ARG	1	0.810	0.893	15.741	27.268	27.268	0.000	0.000	0.000	0.000
318	A	321	GLU	-1	-0.807	-0.885	14.031	-35.742	-35.742	0.000	0.000	0.000	0.000
319	A	322	LEU	0	0.016	0.026	12.500	1.020	1.020	0.000	0.000	0.000	0.000
320	A	323	LEU	0	-0.009	-0.002	15.877	1.373	1.373	0.000	0.000	0.000	0.000
321	A	324	ASP	-1	-0.825	-0.929	19.151	-24.323	-24.323	0.000	0.000	0.000	0.000
322	A	325	LYS	1	0.803	0.895	14.690	37.061	37.061	0.000	0.000	0.000	0.000
323	A	326	VAL	0	-0.009	-0.006	17.919	1.025	1.025	0.000	0.000	0.000	0.000
324	A	327	ARG	1	0.827	0.903	20.584	24.216	24.216	0.000	0.000	0.000	0.000
325	A	328	ASP	-1	-0.817	-0.886	23.531	-21.701	-21.701	0.000	0.000	0.000	0.000
326	A	329	ALA	0	-0.008	-0.003	21.912	0.894	0.894	0.000	0.000	0.000	0.000
327	A	330	VAL	0	-0.066	-0.035	23.741	0.590	0.590	0.000	0.000	0.000	0.000
328	A	331	GLY	0	-0.036	-0.017	26.245	0.826	0.826	0.000	0.000	0.000	0.000
329	A	332	ILE	0	-0.069	-0.030	27.166	0.859	0.859	0.000	0.000	0.000	0.000
330	A	333	ARG	1	0.849	0.912	26.779	20.697	20.697	0.000	0.000	0.000	0.000
331	A	334	PRO	0	-0.039	-0.017	28.980	0.506	0.506	0.000	0.000	0.000	0.000
332	A	335	LEU	0	-0.021	-0.019	32.023	0.097	0.097	0.000	0.000	0.000	0.000
333	A	336	LYS	0	0.036	0.029	32.570	1.675	1.675	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:4:LYS)