FMO DATABASE

FMODB ID: RMG48

Calculation Name: 5U9C-B-Xray547

Preferred Name:

Target Type:

Ligand Name: citric acid | beta-d-fructopyranose | d-malate | 2-amino-2-hydroxymethyl-propane-1,3-diol | imidazole

Ligand 3-letter code: CIT | BDF | MLT | TRS | IMD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5U9C

Chain ID: B

ChEMBL ID:

UniProt ID: Q56905

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	287
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3934739.925051
FMO2-HF: Nuclear repulsion	3824996.087054
FMO2-HF: Total energy	-109743.837997
FMO2-MP2: Total energy	-110063.888382

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:LYS)

Summations of interaction energy for fragment #1(A:2: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.
-207.837	-195.975	4.712	-6.828	-9.747	-0.072

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.799 / q_NPA : 1.896

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	LYS	1	0.815	0.891	3.338	48.038	49.884	0.030	-0.855	-1.020	-0.002
25	A	26	ASP	-1	-0.915	-0.957	2.815	-112.411	-110.878	0.166	-0.604	-1.095	-0.004
26	A	27	TYR	0	-0.071	-0.053	2.568	-29.884	-24.788	3.493	-3.670	-4.920	-0.047
27	A	28	ASN	0	-0.057	-0.031	2.691	-13.347	-10.094	1.014	-1.670	-2.597	-0.019
28	A	29	VAL	0	0.026	0.006	3.902	9.199	9.333	0.009	-0.029	-0.115	0.000
4	A	5	ILE	0	-0.007	-0.001	5.724	6.283	6.283	0.000	0.000	0.000	0.000
5	A	6	LEU	0	0.017	0.022	8.284	-1.196	-1.196	0.000	0.000	0.000	0.000
6	A	7	ILE	0	0.000	-0.001	11.495	2.316	2.316	0.000	0.000	0.000	0.000
7	A	8	THR	0	0.032	0.026	14.140	0.734	0.734	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.060	0.017	17.884	0.326	0.326	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.015	0.003	16.175	0.533	0.533	0.000	0.000	0.000	0.000
10	A	11	THR	0	0.005	-0.002	17.111	-0.564	-0.564	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.010	0.011	19.541	1.298	1.298	0.000	0.000	0.000	0.000
12	A	13	MET	0	-0.060	-0.027	21.009	-0.802	-0.802	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.037	0.020	19.836	-0.140	-0.140	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.039	0.021	17.740	-1.231	-1.231	0.000	0.000	0.000	0.000
15	A	16	ALA	0	0.032	0.031	16.337	-2.440	-2.440	0.000	0.000	0.000	0.000
16	A	17	TYR	0	0.019	0.013	16.290	-0.968	-0.968	0.000	0.000	0.000	0.000
17	A	18	VAL	0	0.036	0.007	13.626	-1.744	-1.744	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.017	-0.027	12.105	-3.778	-3.778	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.079	-0.049	11.172	-3.246	-3.246	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.005	-0.002	11.509	-1.851	-1.851	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.001	-0.009	8.477	-1.935	-1.935	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.896	0.968	6.835	37.095	37.095	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.930	-0.937	6.484	-56.632	-56.632	0.000	0.000	0.000	0.000
24	A	25	THR	0	-0.037	-0.040	5.857	0.998	0.998	0.000	0.000	0.000	0.000
29	A	30	ILE	0	0.029	0.020	7.412	1.738	1.738	0.000	0.000	0.000	0.000
30	A	31	VAL	0	-0.027	-0.016	10.370	2.654	2.654	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.029	-0.025	13.529	1.328	1.328	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.829	-0.931	16.373	-29.605	-29.605	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.935	0.966	19.741	22.179	22.179	0.000	0.000	0.000	0.000
34	A	35	ASN	0	-0.029	-0.014	20.889	2.033	2.033	0.000	0.000	0.000	0.000
35	A	36	THR	0	-0.008	0.007	16.808	-0.161	-0.161	0.000	0.000	0.000	0.000
36	A	37	LEU	0	-0.007	-0.010	18.049	0.099	0.099	0.000	0.000	0.000	0.000
37	A	38	ASN	0	-0.007	-0.005	20.748	0.439	0.439	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.000	-0.002	23.340	0.292	0.292	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.053	-0.029	25.946	0.802	0.802	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.010	0.004	26.830	0.695	0.695	0.000	0.000	0.000	0.000
41	A	42	PRO	0	0.036	0.012	25.838	-0.950	-0.950	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.867	-0.946	25.628	-21.456	-21.456	0.000	0.000	0.000	0.000
43	A	44	ALA	0	-0.011	0.001	23.626	-0.345	-0.345	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.035	-0.008	20.408	-1.318	-1.318	0.000	0.000	0.000	0.000
45	A	46	PHE	0	0.040	0.026	20.075	-1.709	-1.709	0.000	0.000	0.000	0.000
46	A	47	SER	0	0.021	0.011	19.979	-1.235	-1.235	0.000	0.000	0.000	0.000
47	A	48	TYR	0	-0.032	-0.005	13.904	-0.854	-0.854	0.000	0.000	0.000	0.000
48	A	49	ILE	0	0.011	-0.010	15.200	-2.112	-2.112	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.050	-0.057	14.942	-2.289	-2.289	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.028	0.004	15.827	-0.971	-0.971	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.816	-0.897	11.096	-49.790	-49.790	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.862	0.933	10.578	36.150	36.150	0.000	0.000	0.000	0.000
53	A	54	PRO	0	-0.026	-0.015	9.334	-4.234	-4.234	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.830	-0.909	6.921	-68.640	-68.640	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.063	-0.030	9.413	3.747	3.747	0.000	0.000	0.000	0.000
56	A	57	ILE	0	0.018	0.008	10.997	-1.680	-1.680	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.022	-0.010	12.080	1.483	1.483	0.000	0.000	0.000	0.000
58	A	59	HIS	0	0.045	0.022	15.331	-0.943	-0.943	0.000	0.000	0.000	0.000
59	A	60	PHE	0	0.026	-0.008	16.010	1.121	1.121	0.000	0.000	0.000	0.000
60	A	61	ALA	0	-0.055	-0.016	20.707	1.194	1.194	0.000	0.000	0.000	0.000
61	A	62	ALA	0	0.013	-0.011	22.717	0.202	0.202	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.768	-0.859	26.436	-19.654	-19.654	0.000	0.000	0.000	0.000
63	A	64	THR	0	-0.043	-0.050	27.958	0.073	0.073	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.823	-0.897	30.997	-16.636	-16.636	0.000	0.000	0.000	0.000
65	A	66	VAL	0	0.028	-0.006	34.442	0.186	0.186	0.000	0.000	0.000	0.000
66	A	67	ASP	-1	-0.753	-0.844	36.165	-15.218	-15.218	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.033	-0.018	34.840	0.402	0.402	0.000	0.000	0.000	0.000
68	A	69	CYS	0	-0.082	-0.039	34.333	-0.097	-0.097	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.826	-0.919	36.949	-15.078	-15.078	0.000	0.000	0.000	0.000
70	A	71	ARG	1	0.879	0.948	39.576	15.763	15.763	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.909	-0.955	37.977	-16.145	-16.145	0.000	0.000	0.000	0.000
72	A	73	PRO	0	0.038	0.016	37.413	-0.579	-0.579	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.007	0.003	36.790	-0.402	-0.402	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.877	0.940	32.329	18.109	18.109	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.016	0.007	32.685	-0.677	-0.677	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.013	0.003	31.981	-0.606	-0.606	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.005	0.000	30.220	-0.564	-0.564	0.000	0.000	0.000	0.000
78	A	79	TYR	0	-0.010	-0.017	28.310	-0.862	-0.862	0.000	0.000	0.000	0.000
79	A	80	ASN	0	-0.014	-0.013	27.098	-1.547	-1.547	0.000	0.000	0.000	0.000
80	A	81	HIS	0	-0.005	0.022	28.009	0.049	0.049	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.020	0.009	28.119	-0.626	-0.626	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.028	0.010	24.661	-0.593	-0.593	0.000	0.000	0.000	0.000
83	A	84	THR	0	-0.045	-0.034	23.636	-1.370	-1.370	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.821	-0.872	23.861	-22.545	-22.545	0.000	0.000	0.000	0.000
85	A	86	GLN	0	-0.017	-0.008	23.996	-0.997	-0.997	0.000	0.000	0.000	0.000
86	A	87	ILE	0	-0.002	-0.004	18.549	-1.121	-1.121	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.004	0.005	19.883	-1.309	-1.309	0.000	0.000	0.000	0.000
88	A	89	GLN	0	-0.026	-0.035	21.626	-1.035	-1.035	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.020	0.016	18.708	-0.413	-0.413	0.000	0.000	0.000	0.000
90	A	91	ALA	0	0.007	0.002	16.810	-1.529	-1.529	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.954	0.980	17.566	22.400	22.400	0.000	0.000	0.000	0.000
92	A	93	PHE	0	-0.035	-0.016	18.271	-0.220	-0.220	0.000	0.000	0.000	0.000
93	A	94	CYS	0	-0.063	-0.015	14.135	-0.943	-0.943	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.018	0.023	14.585	-1.963	-1.963	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.061	-0.021	13.362	-1.347	-1.347	0.000	0.000	0.000	0.000
96	A	97	TRP	0	-0.054	-0.027	13.445	0.871	0.871	0.000	0.000	0.000	0.000
97	A	98	LEU	0	0.000	-0.003	14.446	-1.643	-1.643	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.001	0.004	16.328	1.675	1.675	0.000	0.000	0.000	0.000
99	A	100	TYR	0	-0.019	-0.024	18.099	-0.279	-0.279	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.013	0.013	21.311	0.525	0.525	0.000	0.000	0.000	0.000
101	A	102	SER	0	-0.027	-0.047	23.315	0.724	0.724	0.000	0.000	0.000	0.000
102	A	103	SER	0	0.008	0.006	27.072	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	104	SER	0	0.040	-0.012	30.250	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	105	ASN	0	-0.039	-0.023	33.418	0.883	0.883	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.064	-0.019	31.772	0.381	0.381	0.000	0.000	0.000	0.000
106	A	107	PHE	0	-0.023	-0.012	33.594	0.218	0.218	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.037	0.008	37.816	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	109	GLY	0	-0.024	-0.016	41.152	0.384	0.384	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.849	-0.910	43.163	-14.116	-14.116	0.000	0.000	0.000	0.000
110	A	111	GLY	0	-0.045	-0.015	44.696	0.314	0.314	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.786	0.881	41.616	14.991	14.991	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.022	-0.014	43.377	-0.274	-0.274	0.000	0.000	0.000	0.000
113	A	114	SER	0	-0.066	-0.039	38.911	-0.375	-0.375	0.000	0.000	0.000	0.000
114	A	115	TYR	0	0.025	0.011	36.913	0.353	0.353	0.000	0.000	0.000	0.000
115	A	116	ASN	0	0.025	0.001	34.849	-0.697	-0.697	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.719	-0.845	30.161	-19.830	-19.830	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.044	-0.016	33.372	-0.147	-0.147	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.827	-0.874	36.597	-15.355	-15.355	0.000	0.000	0.000	0.000
119	A	120	ILE	0	0.012	-0.006	36.565	-0.488	-0.488	0.000	0.000	0.000	0.000
120	A	121	PRO	0	-0.075	-0.036	34.053	0.208	0.208	0.000	0.000	0.000	0.000
121	A	122	LEU	0	0.030	0.022	36.985	0.186	0.186	0.000	0.000	0.000	0.000
122	A	123	PRO	0	-0.014	-0.002	36.419	0.141	0.141	0.000	0.000	0.000	0.000
123	A	124	MET	0	-0.016	0.012	38.865	0.368	0.368	0.000	0.000	0.000	0.000
124	A	125	ASN	0	-0.052	-0.034	37.544	-0.062	-0.062	0.000	0.000	0.000	0.000
125	A	126	TYR	0	0.051	-0.004	37.872	-0.345	-0.345	0.000	0.000	0.000	0.000
126	A	127	TYR	0	-0.006	0.012	29.303	-0.455	-0.455	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.051	0.024	33.414	-0.538	-0.538	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.892	0.951	34.056	14.849	14.849	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.014	-0.009	32.459	-0.488	-0.488	0.000	0.000	0.000	0.000
130	A	131	LYS	1	0.868	0.936	25.643	22.401	22.401	0.000	0.000	0.000	0.000
131	A	132	LEU	0	0.081	0.042	29.441	-0.732	-0.732	0.000	0.000	0.000	0.000
132	A	133	ILE	0	0.001	0.004	31.326	-0.222	-0.222	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.035	0.021	27.974	-0.358	-0.358	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.746	-0.827	26.808	-21.392	-21.392	0.000	0.000	0.000	0.000
135	A	136	SER	0	-0.054	-0.025	27.635	-0.176	-0.176	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.018	-0.033	26.611	0.044	0.044	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.015	-0.011	22.264	-0.558	-0.558	0.000	0.000	0.000	0.000
138	A	139	ARG	1	0.820	0.892	24.330	20.609	20.609	0.000	0.000	0.000	0.000
139	A	140	ASN	0	-0.012	-0.011	26.759	0.013	0.013	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.026	0.003	24.031	0.146	0.146	0.000	0.000	0.000	0.000
141	A	142	CYS	0	-0.022	-0.007	20.745	-0.902	-0.902	0.000	0.000	0.000	0.000
142	A	143	THR	0	0.008	0.018	22.581	-0.638	-0.638	0.000	0.000	0.000	0.000
143	A	144	ASN	0	-0.012	-0.021	22.833	0.627	0.627	0.000	0.000	0.000	0.000
144	A	145	ASN	0	-0.002	0.004	15.704	-1.099	-1.099	0.000	0.000	0.000	0.000
145	A	146	HIS	0	0.007	-0.006	18.580	-0.718	-0.718	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.018	-0.002	19.112	0.670	0.670	0.000	0.000	0.000	0.000
147	A	148	ILE	0	-0.035	-0.005	21.054	-0.572	-0.572	0.000	0.000	0.000	0.000
148	A	149	ILE	0	0.006	-0.001	20.332	0.626	0.626	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.802	0.866	24.460	19.729	19.729	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.009	0.006	26.176	0.038	0.038	0.000	0.000	0.000	0.000
151	A	152	GLY	0	0.061	0.026	28.111	0.553	0.553	0.000	0.000	0.000	0.000
152	A	153	TRP	0	-0.094	-0.075	30.911	-0.376	-0.376	0.000	0.000	0.000	0.000
153	A	154	MET	0	-0.033	-0.006	25.010	-0.164	-0.164	0.000	0.000	0.000	0.000
154	A	155	ILE	0	-0.030	-0.010	28.704	0.530	0.530	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.033	-0.006	25.544	-0.830	-0.830	0.000	0.000	0.000	0.000
156	A	157	GLY	0	-0.004	-0.010	24.343	0.444	0.444	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.047	0.028	25.372	-0.387	-0.387	0.000	0.000	0.000	0.000
158	A	159	PRO	0	0.019	-0.003	27.648	0.182	0.182	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.885	-0.929	26.666	-21.141	-21.141	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.888	0.931	22.060	24.850	24.850	0.000	0.000	0.000	0.000
161	A	162	ASP	-1	-0.794	-0.872	27.793	-19.542	-19.542	0.000	0.000	0.000	0.000
162	A	163	HIS	0	0.013	0.008	30.002	1.111	1.111	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.883	0.939	29.762	20.707	20.707	0.000	0.000	0.000	0.000
164	A	165	PHE	0	0.012	-0.011	33.416	0.323	0.323	0.000	0.000	0.000	0.000
165	A	166	VAL	0	0.050	0.022	32.838	0.397	0.397	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.055	0.039	33.403	0.400	0.400	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.959	0.978	34.255	17.049	17.049	0.000	0.000	0.000	0.000
168	A	169	ILE	0	-0.026	0.013	37.616	0.510	0.510	0.000	0.000	0.000	0.000
169	A	170	ILE	0	0.034	0.011	34.115	0.392	0.392	0.000	0.000	0.000	0.000
170	A	171	GLN	0	-0.035	-0.010	37.390	0.211	0.211	0.000	0.000	0.000	0.000
171	A	172	GLN	0	-0.017	-0.029	38.942	0.609	0.609	0.000	0.000	0.000	0.000
172	A	173	ILE	0	-0.007	0.022	40.474	0.366	0.366	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.865	0.917	35.047	17.314	17.314	0.000	0.000	0.000	0.000
174	A	175	ALA	0	-0.047	-0.014	41.488	0.139	0.139	0.000	0.000	0.000	0.000
175	A	176	GLY	0	-0.003	0.010	43.865	0.288	0.288	0.000	0.000	0.000	0.000
176	A	177	SER	0	-0.065	-0.047	45.612	0.351	0.351	0.000	0.000	0.000	0.000
177	A	178	THR	0	0.032	0.001	47.920	0.013	0.013	0.000	0.000	0.000	0.000
178	A	179	SER	0	-0.020	-0.007	49.910	0.115	0.115	0.000	0.000	0.000	0.000
179	A	180	ILE	0	-0.009	0.010	43.481	-0.175	-0.175	0.000	0.000	0.000	0.000
180	A	181	LYS	1	0.944	0.984	46.807	12.349	12.349	0.000	0.000	0.000	0.000
181	A	182	ALA	0	0.019	0.010	43.741	-0.351	-0.351	0.000	0.000	0.000	0.000
182	A	183	VAL	0	-0.021	-0.006	43.932	0.222	0.222	0.000	0.000	0.000	0.000
183	A	184	SER	0	0.010	-0.021	44.785	-0.215	-0.215	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.774	-0.865	47.290	-13.119	-13.119	0.000	0.000	0.000	0.000
185	A	186	ARG	1	0.833	0.921	43.067	13.554	13.554	0.000	0.000	0.000	0.000
186	A	187	LEU	0	0.012	0.005	42.181	-0.148	-0.148	0.000	0.000	0.000	0.000
187	A	188	GLY	0	0.044	0.016	37.921	-0.137	-0.137	0.000	0.000	0.000	0.000
188	A	189	SER	0	0.047	0.023	34.708	0.318	0.318	0.000	0.000	0.000	0.000
189	A	190	ILE	0	-0.030	-0.005	32.660	-0.325	-0.325	0.000	0.000	0.000	0.000
190	A	191	THR	0	0.028	-0.008	26.583	0.043	0.043	0.000	0.000	0.000	0.000
191	A	192	SER	0	0.029	0.024	26.344	-0.462	-0.462	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.047	0.004	23.062	-0.767	-0.767	0.000	0.000	0.000	0.000
193	A	194	MET	0	0.014	0.015	17.861	-1.228	-1.228	0.000	0.000	0.000	0.000
194	A	195	GLN	0	-0.046	-0.035	21.113	-0.810	-0.810	0.000	0.000	0.000	0.000
195	A	196	LEU	0	0.037	0.025	21.609	-0.676	-0.676	0.000	0.000	0.000	0.000
196	A	197	CYS	0	-0.048	-0.007	16.941	-1.800	-1.800	0.000	0.000	0.000	0.000
197	A	198	ASN	0	0.023	0.003	17.567	-2.757	-2.757	0.000	0.000	0.000	0.000
198	A	199	PHE	0	0.027	0.013	18.409	-1.248	-1.248	0.000	0.000	0.000	0.000
199	A	200	ILE	0	0.024	0.011	15.110	-0.747	-0.747	0.000	0.000	0.000	0.000
200	A	201	ILE	0	-0.003	-0.001	12.229	-1.982	-1.982	0.000	0.000	0.000	0.000
201	A	202	TRP	0	-0.015	-0.013	14.210	-2.330	-2.330	0.000	0.000	0.000	0.000
202	A	203	ALA	0	-0.004	-0.006	15.889	-0.857	-0.857	0.000	0.000	0.000	0.000
203	A	204	ILE	0	0.027	0.007	10.253	-0.270	-0.270	0.000	0.000	0.000	0.000
204	A	205	ASN	0	-0.063	-0.029	10.258	-5.995	-5.995	0.000	0.000	0.000	0.000
205	A	206	LYS	1	0.833	0.916	12.496	31.669	31.669	0.000	0.000	0.000	0.000
206	A	207	ARG	1	0.871	0.945	8.466	51.445	51.445	0.000	0.000	0.000	0.000
207	A	208	HIS	0	0.060	0.040	15.335	0.922	0.922	0.000	0.000	0.000	0.000
208	A	209	THR	0	0.008	-0.005	18.963	-0.592	-0.592	0.000	0.000	0.000	0.000
209	A	210	GLY	0	0.041	0.035	21.417	0.909	0.909	0.000	0.000	0.000	0.000
210	A	211	THR	0	-0.060	-0.042	24.579	-0.141	-0.141	0.000	0.000	0.000	0.000
211	A	212	LEU	0	0.008	0.016	24.256	0.346	0.346	0.000	0.000	0.000	0.000
212	A	213	HIS	0	0.015	0.022	27.232	-0.553	-0.553	0.000	0.000	0.000	0.000
213	A	214	PHE	0	0.019	-0.005	24.593	-0.196	-0.196	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.003	0.008	27.702	-0.250	-0.250	0.000	0.000	0.000	0.000
215	A	216	SER	0	-0.056	-0.046	30.512	-0.141	-0.141	0.000	0.000	0.000	0.000
216	A	217	SER	0	-0.019	0.000	32.533	0.506	0.506	0.000	0.000	0.000	0.000
217	A	218	GLY	0	0.055	0.000	35.804	0.269	0.269	0.000	0.000	0.000	0.000
218	A	219	THR	0	-0.012	0.026	37.760	-0.415	-0.415	0.000	0.000	0.000	0.000
219	A	220	ILE	0	-0.026	-0.010	37.533	0.341	0.341	0.000	0.000	0.000	0.000
220	A	221	SER	0	0.030	-0.007	41.043	-0.192	-0.192	0.000	0.000	0.000	0.000
221	A	222	ARG	1	0.849	0.928	35.493	16.628	16.628	0.000	0.000	0.000	0.000
222	A	223	PHE	0	0.024	0.010	41.518	-0.179	-0.179	0.000	0.000	0.000	0.000
223	A	224	ASP	-1	-0.763	-0.845	42.312	-14.188	-14.188	0.000	0.000	0.000	0.000
224	A	225	ILE	0	-0.045	-0.027	36.832	-0.183	-0.183	0.000	0.000	0.000	0.000
225	A	226	ALA	0	0.002	-0.011	39.812	-0.175	-0.175	0.000	0.000	0.000	0.000
226	A	227	CYS	0	0.008	0.007	41.663	0.100	0.100	0.000	0.000	0.000	0.000
227	A	228	ALA	0	-0.012	-0.003	39.647	0.021	0.021	0.000	0.000	0.000	0.000
228	A	229	ILE	0	-0.025	-0.018	36.870	-0.183	-0.183	0.000	0.000	0.000	0.000
229	A	230	GLY	0	0.025	0.006	39.550	0.002	0.002	0.000	0.000	0.000	0.000
230	A	231	ASP	-1	-0.919	-0.957	42.631	-13.833	-13.833	0.000	0.000	0.000	0.000
231	A	232	LEU	0	-0.081	-0.045	36.654	-0.023	-0.023	0.000	0.000	0.000	0.000
232	A	233	LEU	0	-0.015	-0.005	37.064	-0.178	-0.178	0.000	0.000	0.000	0.000
233	A	234	ASN	0	-0.015	0.004	41.050	0.459	0.459	0.000	0.000	0.000	0.000
234	A	235	PHE	0	0.008	0.002	44.234	0.223	0.223	0.000	0.000	0.000	0.000
235	A	236	LYS	1	0.855	0.918	45.969	12.909	12.909	0.000	0.000	0.000	0.000
236	A	237	GLY	0	0.060	0.052	48.733	0.264	0.264	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.919	-0.951	49.725	-11.829	-11.829	0.000	0.000	0.000	0.000
238	A	239	ILE	0	-0.031	-0.026	44.578	-0.203	-0.203	0.000	0.000	0.000	0.000
239	A	240	ILE	0	0.009	-0.004	48.484	0.155	0.155	0.000	0.000	0.000	0.000
240	A	241	PRO	0	-0.006	0.009	48.808	-0.279	-0.279	0.000	0.000	0.000	0.000
241	A	242	VAL	0	0.000	-0.012	48.114	0.288	0.288	0.000	0.000	0.000	0.000
242	A	243	HIS	0	0.010	0.003	49.147	-0.109	-0.109	0.000	0.000	0.000	0.000
243	A	244	SER	0	-0.031	-0.046	46.604	0.017	0.017	0.000	0.000	0.000	0.000
244	A	245	SER	0	-0.016	-0.004	48.286	-0.131	-0.131	0.000	0.000	0.000	0.000
245	A	246	VAL	0	-0.030	-0.014	50.233	0.149	0.149	0.000	0.000	0.000	0.000
246	A	247	PHE	0	-0.057	-0.031	45.643	-0.048	-0.048	0.000	0.000	0.000	0.000
247	A	248	PRO	0	0.021	0.023	46.708	-0.228	-0.228	0.000	0.000	0.000	0.000
248	A	249	LEU	0	-0.041	-0.023	41.969	-0.255	-0.255	0.000	0.000	0.000	0.000
249	A	250	SER	0	-0.033	-0.017	42.459	0.176	0.176	0.000	0.000	0.000	0.000
250	A	251	ALA	0	0.026	0.016	40.315	0.125	0.125	0.000	0.000	0.000	0.000
251	A	252	PRO	0	-0.006	0.021	42.219	0.008	0.008	0.000	0.000	0.000	0.000
252	A	253	ARG	1	0.836	0.867	38.368	15.373	15.373	0.000	0.000	0.000	0.000
253	A	254	PRO	0	0.044	0.028	40.270	0.419	0.419	0.000	0.000	0.000	0.000
254	A	255	TYR	0	0.006	-0.008	43.234	-0.131	-0.131	0.000	0.000	0.000	0.000
255	A	256	SER	0	-0.019	-0.029	41.456	-0.099	-0.099	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.806	-0.867	35.583	-17.455	-17.455	0.000	0.000	0.000	0.000
257	A	258	GLY	0	-0.006	-0.004	36.559	-0.537	-0.537	0.000	0.000	0.000	0.000
258	A	259	ILE	0	-0.054	-0.035	31.203	0.008	0.008	0.000	0.000	0.000	0.000
259	A	260	GLU	-1	-0.863	-0.892	34.382	-16.415	-16.415	0.000	0.000	0.000	0.000
260	A	261	SER	0	-0.062	-0.074	30.489	-0.359	-0.359	0.000	0.000	0.000	0.000
261	A	262	ILE	0	0.009	-0.001	32.767	0.218	0.218	0.000	0.000	0.000	0.000
262	A	263	TYR	0	-0.033	-0.017	28.892	0.043	0.043	0.000	0.000	0.000	0.000
263	A	264	MET	0	0.007	0.002	24.599	-0.693	-0.693	0.000	0.000	0.000	0.000
264	A	265	SER	0	-0.038	-0.018	28.293	-0.560	-0.560	0.000	0.000	0.000	0.000
265	A	266	ILE	0	0.035	0.016	28.087	-0.140	-0.140	0.000	0.000	0.000	0.000
266	A	267	LEU	0	-0.023	0.011	23.559	-0.723	-0.723	0.000	0.000	0.000	0.000
267	A	268	SER	0	0.021	-0.004	25.514	-0.292	-0.292	0.000	0.000	0.000	0.000
268	A	269	ASP	-1	-0.803	-0.889	20.638	-28.718	-28.718	0.000	0.000	0.000	0.000
269	A	270	ALA	0	-0.007	0.016	21.700	-1.167	-1.167	0.000	0.000	0.000	0.000
270	A	271	PRO	0	-0.024	-0.025	20.331	1.286	1.286	0.000	0.000	0.000	0.000
271	A	272	LYS	1	0.873	0.941	23.628	23.392	23.392	0.000	0.000	0.000	0.000
272	A	273	PRO	0	-0.038	0.001	27.090	-0.230	-0.230	0.000	0.000	0.000	0.000
273	A	274	SER	0	0.015	-0.001	28.918	0.532	0.532	0.000	0.000	0.000	0.000
274	A	275	LEU	0	0.046	0.016	32.243	0.164	0.164	0.000	0.000	0.000	0.000
275	A	276	TRP	0	0.045	0.008	34.682	-0.344	-0.344	0.000	0.000	0.000	0.000
276	A	277	LYS	1	0.962	0.976	35.019	14.427	14.427	0.000	0.000	0.000	0.000
277	A	278	SER	0	-0.023	0.002	33.898	0.042	0.042	0.000	0.000	0.000	0.000
278	A	279	ASP	-1	-0.780	-0.864	30.123	-20.840	-20.840	0.000	0.000	0.000	0.000
279	A	280	LEU	0	-0.022	-0.007	31.031	-0.437	-0.437	0.000	0.000	0.000	0.000
280	A	281	ALA	0	0.022	0.011	33.421	-0.080	-0.080	0.000	0.000	0.000	0.000
281	A	282	LYS	1	0.918	0.957	27.046	21.531	21.531	0.000	0.000	0.000	0.000
282	A	283	TYR	0	-0.043	-0.030	27.087	-0.762	-0.762	0.000	0.000	0.000	0.000
283	A	284	VAL	0	0.043	0.020	30.055	-0.209	-0.209	0.000	0.000	0.000	0.000
284	A	285	GLY	0	0.039	0.022	32.568	0.164	0.164	0.000	0.000	0.000	0.000
285	A	286	THR	0	-0.101	-0.058	26.774	-0.474	-0.474	0.000	0.000	0.000	0.000
286	A	287	PHE	0	-0.062	-0.042	29.590	-0.251	-0.251	0.000	0.000	0.000	0.000
287	A	288	LEU	-1	-0.902	-0.920	32.292	-17.354	-17.354	0.000	0.000	0.000	0.000

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