FMO DATABASE

FMODB ID: JV5M9

Calculation Name: 4OMR-A-Xray547

Preferred Name:

Target Type:

Ligand Name: acetoacetyl-coenzyme a | 3-sulfinoalanine | benzamidine

Ligand 3-letter code: CAA | CSD | BEN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4OMR

Chain ID: A

ChEMBL ID:

UniProt ID: Q47NQ8

Base Structure: X-ray

Registration Date: 2025-10-05

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	261
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3138731.989961
FMO2-HF: Nuclear repulsion	3042052.016477
FMO2-HF: Total energy	-96679.973484
FMO2-MP2: Total energy	-96963.034969

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:5:LYS)

Summations of interaction energy for fragment #1(A:5: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.
-356.854	-349.895	16.766	-12.426	-11.297	-0.157

Interaction energy analysis for fragmet #1(A:5:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.670 / q_NPA : 1.812

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	7	PRO	0	0.017	0.005	2.342	-30.892	-26.907	2.876	-3.060	-3.801	-0.034
4	A	8	THR	0	-0.024	0.000	2.394	1.691	2.644	0.905	-0.554	-1.303	-0.005
5	A	9	ALA	0	0.074	0.022	4.760	5.225	5.258	-0.001	-0.006	-0.025	0.000
7	A	11	GLU	-1	-0.772	-0.875	1.739	-170.843	-169.759	12.925	-8.572	-5.437	-0.117
45	A	49	ARG	1	0.739	0.850	2.984	100.920	101.484	0.060	-0.106	-0.518	0.000
49	A	53	THR	0	-0.139	-0.098	3.652	-10.056	-9.716	0.001	-0.128	-0.213	-0.001
6	A	10	GLU	-1	-0.942	-0.961	6.782	-56.175	-56.175	0.000	0.000	0.000	0.000
8	A	12	LEU	0	0.005	0.004	6.454	5.122	5.122	0.000	0.000	0.000	0.000
9	A	13	ALA	0	0.049	0.032	9.346	4.202	4.202	0.000	0.000	0.000	0.000
10	A	14	ALA	0	-0.033	-0.012	9.816	3.577	3.577	0.000	0.000	0.000	0.000
11	A	15	ALA	0	-0.010	-0.009	10.830	3.073	3.073	0.000	0.000	0.000	0.000
12	A	16	GLY	0	-0.024	-0.012	12.506	2.104	2.104	0.000	0.000	0.000	0.000
13	A	17	LEU	0	-0.053	-0.028	12.045	1.874	1.874	0.000	0.000	0.000	0.000
14	A	18	THR	0	0.038	0.010	12.828	-2.467	-2.467	0.000	0.000	0.000	0.000
15	A	19	LEU	0	-0.026	-0.017	9.184	0.499	0.499	0.000	0.000	0.000	0.000
16	A	20	THR	0	-0.050	-0.016	12.260	-0.440	-0.440	0.000	0.000	0.000	0.000
17	A	21	ILE	0	-0.005	-0.026	10.870	-0.617	-0.617	0.000	0.000	0.000	0.000
18	A	22	ASP	-1	-0.920	-0.947	14.771	-29.871	-29.871	0.000	0.000	0.000	0.000
19	A	23	GLY	0	0.019	0.011	17.791	0.824	0.824	0.000	0.000	0.000	0.000
20	A	24	GLU	-1	-0.838	-0.893	16.712	-28.676	-28.676	0.000	0.000	0.000	0.000
21	A	25	VAL	0	-0.009	-0.008	18.354	0.129	0.129	0.000	0.000	0.000	0.000
22	A	26	ALA	0	0.004	0.005	14.431	-1.343	-1.343	0.000	0.000	0.000	0.000
23	A	27	ARG	1	0.839	0.898	16.089	29.637	29.637	0.000	0.000	0.000	0.000
24	A	28	ILE	0	0.014	0.008	14.002	-2.238	-2.238	0.000	0.000	0.000	0.000
25	A	29	THR	0	-0.017	-0.012	15.983	2.112	2.112	0.000	0.000	0.000	0.000
26	A	30	LEU	0	0.022	0.008	16.764	-1.938	-1.938	0.000	0.000	0.000	0.000
27	A	31	SER	0	-0.011	-0.009	16.390	1.635	1.635	0.000	0.000	0.000	0.000
28	A	32	ARG	1	0.830	0.892	15.352	33.530	33.530	0.000	0.000	0.000	0.000
29	A	33	PRO	0	0.045	0.046	20.452	1.291	1.291	0.000	0.000	0.000	0.000
30	A	34	HIS	0	-0.022	-0.029	23.176	1.392	1.392	0.000	0.000	0.000	0.000
31	A	35	ARG	1	0.759	0.843	21.950	25.752	25.752	0.000	0.000	0.000	0.000
32	A	36	ARG	1	0.907	0.947	24.875	20.158	20.158	0.000	0.000	0.000	0.000
33	A	37	ASN	0	-0.001	-0.008	21.798	-0.479	-0.479	0.000	0.000	0.000	0.000
34	A	38	ALA	0	0.001	0.031	22.669	-0.280	-0.280	0.000	0.000	0.000	0.000
35	A	39	MET	0	0.004	0.006	19.080	-1.010	-1.010	0.000	0.000	0.000	0.000
36	A	40	THR	0	-0.010	-0.043	16.769	0.959	0.959	0.000	0.000	0.000	0.000
37	A	41	GLY	0	0.030	-0.010	17.856	-0.770	-0.770	0.000	0.000	0.000	0.000
38	A	42	ARG	1	0.852	0.928	7.813	55.503	55.503	0.000	0.000	0.000	0.000
39	A	43	MET	0	0.014	0.033	13.006	-2.506	-2.506	0.000	0.000	0.000	0.000
40	A	44	TRP	0	0.000	-0.018	14.626	-1.123	-1.123	0.000	0.000	0.000	0.000
41	A	45	THR	0	0.032	0.012	12.289	-2.120	-2.120	0.000	0.000	0.000	0.000
42	A	46	GLU	-1	-0.814	-0.907	7.578	-78.034	-78.034	0.000	0.000	0.000	0.000
43	A	47	LEU	0	0.004	0.001	10.531	-3.080	-3.080	0.000	0.000	0.000	0.000
44	A	48	ALA	0	0.015	0.014	11.704	-0.519	-0.519	0.000	0.000	0.000	0.000
46	A	50	ILE	0	0.006	0.019	7.403	-6.008	-6.008	0.000	0.000	0.000	0.000
47	A	51	GLY	0	0.032	0.010	9.357	-0.534	-0.534	0.000	0.000	0.000	0.000
48	A	52	HIS	0	-0.056	-0.035	7.440	0.439	0.439	0.000	0.000	0.000	0.000
50	A	54	LEU	0	0.007	0.017	6.213	-2.129	-2.129	0.000	0.000	0.000	0.000
51	A	55	PRO	0	-0.004	-0.006	8.819	0.798	0.798	0.000	0.000	0.000	0.000
52	A	56	GLN	0	-0.016	-0.017	10.362	0.675	0.675	0.000	0.000	0.000	0.000
53	A	57	ALA	0	-0.002	0.008	13.103	2.324	2.324	0.000	0.000	0.000	0.000
54	A	58	VAL	0	-0.061	-0.025	13.393	1.751	1.751	0.000	0.000	0.000	0.000
55	A	59	ARG	1	0.795	0.870	15.662	25.227	25.227	0.000	0.000	0.000	0.000
56	A	60	ILE	0	-0.028	-0.001	18.476	1.363	1.363	0.000	0.000	0.000	0.000
57	A	61	VAL	0	0.000	-0.002	15.990	-1.941	-1.941	0.000	0.000	0.000	0.000
58	A	62	VAL	0	0.004	0.009	18.784	1.453	1.453	0.000	0.000	0.000	0.000
59	A	63	ILE	0	0.019	0.010	18.791	-1.869	-1.869	0.000	0.000	0.000	0.000
60	A	64	THR	0	0.036	0.017	20.319	1.187	1.187	0.000	0.000	0.000	0.000
61	A	65	GLY	0	0.020	0.012	20.835	-1.318	-1.318	0.000	0.000	0.000	0.000
62	A	66	GLU	-1	-0.889	-0.947	20.033	-28.556	-28.556	0.000	0.000	0.000	0.000
63	A	67	GLY	0	-0.003	-0.001	23.281	0.516	0.516	0.000	0.000	0.000	0.000
64	A	68	PRO	0	-0.008	-0.011	26.928	-0.034	-0.034	0.000	0.000	0.000	0.000
65	A	69	THR	0	-0.057	-0.041	27.760	0.921	0.921	0.000	0.000	0.000	0.000
66	A	70	PHE	0	-0.004	0.032	23.428	-0.751	-0.751	0.000	0.000	0.000	0.000
67	A	71	SER	0	0.027	-0.012	23.543	-0.985	-0.985	0.000	0.000	0.000	0.000
68	A	72	SER	0	-0.046	-0.033	25.554	0.819	0.819	0.000	0.000	0.000	0.000
69	A	73	GLY	0	0.022	0.024	25.867	0.783	0.783	0.000	0.000	0.000	0.000
70	A	74	ILE	0	-0.035	-0.013	23.630	-1.045	-1.045	0.000	0.000	0.000	0.000
71	A	75	ASP	-1	-0.790	-0.869	22.283	-24.745	-24.745	0.000	0.000	0.000	0.000
72	A	76	LEU	0	0.006	-0.010	24.277	0.136	0.136	0.000	0.000	0.000	0.000
73	A	77	ASP	-1	-0.811	-0.894	23.548	-23.404	-23.404	0.000	0.000	0.000	0.000
74	A	78	MET	0	-0.080	-0.028	20.677	-0.791	-0.791	0.000	0.000	0.000	0.000
75	A	79	PHE	0	-0.019	-0.006	24.412	0.058	0.058	0.000	0.000	0.000	0.000
76	A	80	GLN	0	0.012	0.015	26.825	0.399	0.399	0.000	0.000	0.000	0.000
77	A	81	ALA	0	0.033	0.019	26.163	-0.755	-0.755	0.000	0.000	0.000	0.000
78	A	82	GLY	0	-0.034	-0.013	24.743	-0.297	-0.297	0.000	0.000	0.000	0.000
79	A	83	LYS	1	0.919	0.957	18.506	30.492	30.492	0.000	0.000	0.000	0.000
80	A	84	VAL	0	0.065	0.031	18.821	0.536	0.536	0.000	0.000	0.000	0.000
81	A	85	ASP	-1	-0.760	-0.833	14.263	-35.933	-35.933	0.000	0.000	0.000	0.000
82	A	86	GLY	0	-0.018	-0.004	14.003	-2.528	-2.528	0.000	0.000	0.000	0.000
83	A	87	GLU	-1	-0.834	-0.916	12.918	-44.007	-44.007	0.000	0.000	0.000	0.000
84	A	88	PRO	0	-0.061	-0.035	16.679	1.704	1.704	0.000	0.000	0.000	0.000
85	A	89	THR	0	0.067	0.033	20.307	-0.698	-0.698	0.000	0.000	0.000	0.000
86	A	90	PRO	0	0.039	-0.003	22.728	0.387	0.387	0.000	0.000	0.000	0.000
87	A	91	PHE	0	0.034	0.023	25.452	0.857	0.857	0.000	0.000	0.000	0.000
88	A	92	THR	0	-0.089	-0.052	23.047	0.338	0.338	0.000	0.000	0.000	0.000
89	A	93	LEU	0	-0.026	-0.016	22.328	0.501	0.501	0.000	0.000	0.000	0.000
90	A	94	LEU	0	0.001	0.013	26.337	0.501	0.501	0.000	0.000	0.000	0.000
91	A	95	ALA	0	-0.006	-0.007	29.977	0.565	0.565	0.000	0.000	0.000	0.000
92	A	96	ARG	1	0.852	0.920	25.714	22.642	22.642	0.000	0.000	0.000	0.000
93	A	97	ASP	-1	-0.854	-0.912	31.153	-18.719	-18.719	0.000	0.000	0.000	0.000
94	A	98	PRO	0	-0.079	-0.021	26.290	-0.196	-0.196	0.000	0.000	0.000	0.000
95	A	99	ASN	0	-0.042	-0.042	23.490	-1.626	-1.626	0.000	0.000	0.000	0.000
96	A	100	SER	0	0.035	0.027	26.433	0.749	0.749	0.000	0.000	0.000	0.000
97	A	101	THR	0	0.055	0.016	26.765	-0.783	-0.783	0.000	0.000	0.000	0.000
98	A	102	ALA	0	0.036	0.022	25.897	-0.402	-0.402	0.000	0.000	0.000	0.000
99	A	103	ALA	0	-0.018	0.001	22.643	-0.947	-0.947	0.000	0.000	0.000	0.000
100	A	104	LEU	0	0.017	0.002	22.125	-1.191	-1.191	0.000	0.000	0.000	0.000
101	A	105	ASP	-1	-0.930	-0.954	23.421	-25.244	-25.244	0.000	0.000	0.000	0.000
102	A	106	GLN	0	0.018	0.008	17.081	-2.223	-2.223	0.000	0.000	0.000	0.000
103	A	107	VAL	0	-0.027	-0.005	18.845	-1.520	-1.520	0.000	0.000	0.000	0.000
104	A	108	ILE	0	0.035	0.030	19.283	-1.311	-1.311	0.000	0.000	0.000	0.000
105	A	109	ALA	0	0.034	0.018	19.376	-0.631	-0.631	0.000	0.000	0.000	0.000
106	A	110	SER	0	-0.093	-0.064	14.924	-1.824	-1.824	0.000	0.000	0.000	0.000
107	A	111	TYR	0	0.035	0.002	15.534	-1.218	-1.218	0.000	0.000	0.000	0.000
108	A	112	GLN	0	-0.006	-0.016	17.952	-0.920	-0.920	0.000	0.000	0.000	0.000
109	A	113	GLU	-1	-0.881	-0.941	13.891	-37.295	-37.295	0.000	0.000	0.000	0.000
110	A	114	GLY	0	-0.023	-0.011	14.773	-1.211	-1.211	0.000	0.000	0.000	0.000
111	A	115	PHE	0	-0.064	-0.038	15.724	0.245	0.245	0.000	0.000	0.000	0.000
112	A	116	LEU	0	-0.013	-0.002	17.555	1.061	1.061	0.000	0.000	0.000	0.000
113	A	117	TRP	0	0.010	0.025	13.970	0.678	0.678	0.000	0.000	0.000	0.000
114	A	118	LEU	0	0.006	0.011	15.984	0.270	0.270	0.000	0.000	0.000	0.000
115	A	119	ARG	1	0.872	0.930	18.398	28.074	28.074	0.000	0.000	0.000	0.000
116	A	120	ARG	1	0.813	0.889	11.470	42.003	42.003	0.000	0.000	0.000	0.000
117	A	121	ALA	0	0.030	0.008	18.452	0.482	0.482	0.000	0.000	0.000	0.000
118	A	122	ASP	-1	-0.863	-0.914	15.386	-34.450	-34.450	0.000	0.000	0.000	0.000
119	A	123	ILE	0	-0.021	0.002	14.775	-0.943	-0.943	0.000	0.000	0.000	0.000
120	A	124	VAL	0	0.007	0.003	18.797	1.279	1.279	0.000	0.000	0.000	0.000
121	A	125	SER	0	0.025	-0.005	19.797	-0.398	-0.398	0.000	0.000	0.000	0.000
122	A	126	ILE	0	-0.026	-0.015	21.550	1.311	1.311	0.000	0.000	0.000	0.000
123	A	127	ALA	0	0.019	0.009	23.430	-0.967	-0.967	0.000	0.000	0.000	0.000
124	A	128	ALA	0	-0.011	-0.003	24.740	1.082	1.082	0.000	0.000	0.000	0.000
125	A	129	VAL	0	-0.005	-0.010	26.180	-0.461	-0.461	0.000	0.000	0.000	0.000
126	A	130	ARG	1	0.909	0.943	27.564	22.017	22.017	0.000	0.000	0.000	0.000
127	A	131	GLY	0	0.023	0.017	29.569	-0.609	-0.609	0.000	0.000	0.000	0.000
128	A	132	HIS	0	-0.033	-0.020	31.192	0.289	0.289	0.000	0.000	0.000	0.000
129	A	133	ALA	0	0.033	0.024	28.274	-0.853	-0.853	0.000	0.000	0.000	0.000
130	A	134	ILE	0	-0.028	-0.021	28.612	0.822	0.822	0.000	0.000	0.000	0.000
131	A	135	GLY	0	-0.004	0.005	28.169	-0.815	-0.815	0.000	0.000	0.000	0.000
132	A	136	ALA	0	0.030	0.017	23.975	-0.193	-0.193	0.000	0.000	0.000	0.000
133	A	137	GLY	0	0.055	0.024	24.616	-0.879	-0.879	0.000	0.000	0.000	0.000
134	A	138	PHE	0	0.011	-0.012	25.678	-0.139	-0.139	0.000	0.000	0.000	0.000
135	A	139	GLN	0	-0.007	-0.019	25.667	-0.106	-0.106	0.000	0.000	0.000	0.000
136	A	140	LEU	0	0.016	0.030	19.784	-0.326	-0.326	0.000	0.000	0.000	0.000
137	A	141	ALA	0	0.018	0.003	23.602	-0.351	-0.351	0.000	0.000	0.000	0.000
138	A	142	LEU	0	-0.053	-0.027	26.091	0.292	0.292	0.000	0.000	0.000	0.000
139	A	143	SER	0	-0.044	-0.041	21.741	0.183	0.183	0.000	0.000	0.000	0.000
140	A	144	CYS	0	-0.056	-0.005	22.405	-1.315	-1.315	0.000	0.000	0.000	0.000
141	A	145	ASP	-1	-0.771	-0.859	23.083	-25.022	-25.022	0.000	0.000	0.000	0.000
142	A	146	ILE	0	-0.051	-0.012	25.481	1.135	1.135	0.000	0.000	0.000	0.000
143	A	147	ARG	1	0.742	0.836	26.632	20.902	20.902	0.000	0.000	0.000	0.000
144	A	148	ILE	0	-0.019	-0.003	28.908	0.884	0.884	0.000	0.000	0.000	0.000
145	A	149	LEU	0	-0.012	-0.015	29.862	-0.596	-0.596	0.000	0.000	0.000	0.000
146	A	150	SER	0	-0.022	-0.033	32.179	0.599	0.599	0.000	0.000	0.000	0.000
147	A	151	ASP	-1	-0.819	-0.924	33.794	-16.732	-16.732	0.000	0.000	0.000	0.000
148	A	152	THR	0	-0.049	-0.044	33.609	0.105	0.105	0.000	0.000	0.000	0.000
149	A	153	ALA	0	-0.069	-0.021	32.709	-0.198	-0.198	0.000	0.000	0.000	0.000
150	A	154	GLN	0	-0.046	-0.037	33.333	0.951	0.951	0.000	0.000	0.000	0.000
151	A	155	LEU	0	0.008	0.009	31.310	-0.758	-0.758	0.000	0.000	0.000	0.000
152	A	156	CYS	0	0.011	0.008	32.878	0.445	0.445	0.000	0.000	0.000	0.000
153	A	157	MET	0	0.028	0.027	30.448	-1.033	-1.033	0.000	0.000	0.000	0.000
154	A	158	LYS	1	1.005	0.989	32.319	19.170	19.170	0.000	0.000	0.000	0.000
155	A	159	GLU	-1	-0.761	-0.891	29.032	-21.143	-21.143	0.000	0.000	0.000	0.000
156	A	160	PRO	0	0.027	0.018	33.065	0.223	0.223	0.000	0.000	0.000	0.000
157	A	161	ALA	0	-0.026	-0.007	36.735	0.394	0.394	0.000	0.000	0.000	0.000
158	A	162	LEU	0	-0.088	-0.043	31.653	0.162	0.162	0.000	0.000	0.000	0.000
159	A	163	GLY	0	-0.007	0.007	35.355	-0.092	-0.092	0.000	0.000	0.000	0.000
160	A	164	LEU	0	-0.049	-0.016	30.297	-0.193	-0.193	0.000	0.000	0.000	0.000
161	A	165	VAL	0	0.011	-0.006	30.743	0.543	0.543	0.000	0.000	0.000	0.000
162	A	166	PRO	0	-0.028	-0.033	29.608	-0.570	-0.570	0.000	0.000	0.000	0.000
163	A	167	ASP	-1	-0.852	-0.922	26.220	-23.997	-23.997	0.000	0.000	0.000	0.000
164	A	168	LEU	0	0.004	0.015	21.560	-0.842	-0.842	0.000	0.000	0.000	0.000
165	A	169	THR	0	-0.022	-0.015	22.001	-0.590	-0.590	0.000	0.000	0.000	0.000
166	A	170	GLY	0	0.066	0.027	25.116	0.257	0.257	0.000	0.000	0.000	0.000
167	A	171	THR	0	-0.007	-0.010	27.825	0.482	0.482	0.000	0.000	0.000	0.000
168	A	172	GLN	0	0.024	0.015	28.055	0.695	0.695	0.000	0.000	0.000	0.000
169	A	173	PRO	0	0.025	0.018	26.779	0.603	0.603	0.000	0.000	0.000	0.000
170	A	174	LEU	0	0.016	0.017	29.821	0.496	0.496	0.000	0.000	0.000	0.000
171	A	175	VAL	0	-0.043	-0.039	32.717	0.665	0.665	0.000	0.000	0.000	0.000
172	A	176	GLU	-1	-0.951	-0.960	31.565	-17.742	-17.742	0.000	0.000	0.000	0.000
173	A	177	LEU	0	-0.018	-0.001	30.634	0.527	0.527	0.000	0.000	0.000	0.000
174	A	178	VAL	0	-0.017	-0.008	34.728	0.560	0.560	0.000	0.000	0.000	0.000
175	A	179	GLY	0	0.045	0.041	37.409	0.582	0.582	0.000	0.000	0.000	0.000
176	A	180	VAL	0	0.027	-0.007	38.335	0.003	0.003	0.000	0.000	0.000	0.000
177	A	181	ASN	0	-0.014	-0.020	39.481	-0.178	-0.178	0.000	0.000	0.000	0.000
178	A	182	ARG	1	0.886	0.949	40.135	15.112	15.112	0.000	0.000	0.000	0.000
179	A	183	ALA	0	0.045	0.024	36.250	-0.172	-0.172	0.000	0.000	0.000	0.000
180	A	184	ILE	0	0.007	0.002	38.052	-0.196	-0.196	0.000	0.000	0.000	0.000
181	A	185	GLU	-1	-0.783	-0.854	40.360	-15.066	-15.066	0.000	0.000	0.000	0.000
182	A	186	LEU	0	0.020	0.019	37.551	0.004	0.004	0.000	0.000	0.000	0.000
183	A	187	CYS	0	-0.061	-0.023	35.704	-0.499	-0.499	0.000	0.000	0.000	0.000
184	A	188	LEU	0	-0.027	-0.031	37.825	-0.059	-0.059	0.000	0.000	0.000	0.000
185	A	189	THR	0	-0.050	-0.035	41.085	0.208	0.208	0.000	0.000	0.000	0.000
186	A	190	ALA	0	-0.028	-0.004	37.412	0.056	0.056	0.000	0.000	0.000	0.000
187	A	191	ARG	1	0.680	0.800	38.023	15.063	15.063	0.000	0.000	0.000	0.000
188	A	192	THR	0	-0.060	-0.037	37.040	-0.585	-0.585	0.000	0.000	0.000	0.000
189	A	193	ILE	0	-0.018	0.006	36.300	0.501	0.501	0.000	0.000	0.000	0.000
190	A	194	ASP	-1	-0.797	-0.894	37.279	-15.959	-15.959	0.000	0.000	0.000	0.000
191	A	195	ALA	0	0.073	0.018	36.711	-0.107	-0.107	0.000	0.000	0.000	0.000
192	A	196	ALA	0	-0.021	0.002	37.809	-0.028	-0.028	0.000	0.000	0.000	0.000
193	A	197	GLU	-1	-0.773	-0.873	41.127	-15.084	-15.084	0.000	0.000	0.000	0.000
194	A	198	ALA	0	0.006	-0.006	35.733	-0.063	-0.063	0.000	0.000	0.000	0.000
195	A	199	ALA	0	0.011	0.007	37.310	-0.221	-0.221	0.000	0.000	0.000	0.000
196	A	200	GLN	0	-0.077	-0.033	38.938	0.131	0.131	0.000	0.000	0.000	0.000
197	A	201	LEU	0	-0.054	-0.032	38.752	0.218	0.218	0.000	0.000	0.000	0.000
198	A	202	ARG	1	0.857	0.920	36.388	16.539	16.539	0.000	0.000	0.000	0.000
199	A	203	LEU	0	-0.008	0.007	33.232	-0.516	-0.516	0.000	0.000	0.000	0.000
200	A	204	ALA	0	-0.007	-0.005	32.639	-0.712	-0.712	0.000	0.000	0.000	0.000
201	A	205	GLU	-1	-0.790	-0.865	31.046	-19.714	-19.714	0.000	0.000	0.000	0.000
202	A	206	ARG	1	0.918	0.957	33.786	18.409	18.409	0.000	0.000	0.000	0.000
203	A	207	VAL	0	0.015	0.020	34.227	-0.474	-0.474	0.000	0.000	0.000	0.000
204	A	208	VAL	0	-0.086	-0.036	33.709	0.417	0.417	0.000	0.000	0.000	0.000
205	A	209	ALA	0	0.073	0.033	36.208	-0.097	-0.097	0.000	0.000	0.000	0.000
206	A	210	ASP	-1	-0.763	-0.842	32.722	-19.863	-19.863	0.000	0.000	0.000	0.000
207	A	211	ALA	0	-0.039	-0.029	32.668	-0.601	-0.601	0.000	0.000	0.000	0.000
208	A	212	GLU	-1	-0.916	-0.957	33.271	-17.705	-17.705	0.000	0.000	0.000	0.000
209	A	213	LEU	0	-0.045	-0.019	28.454	-0.252	-0.252	0.000	0.000	0.000	0.000
210	A	214	ASP	-1	-0.880	-0.946	27.276	-23.042	-23.042	0.000	0.000	0.000	0.000
211	A	215	ALA	0	0.050	0.023	28.506	-0.392	-0.392	0.000	0.000	0.000	0.000
212	A	216	ALA	0	-0.057	-0.031	31.163	0.145	0.145	0.000	0.000	0.000	0.000
213	A	217	VAL	0	0.006	-0.003	24.913	-0.109	-0.109	0.000	0.000	0.000	0.000
214	A	218	ASP	-1	-0.811	-0.889	25.978	-24.305	-24.305	0.000	0.000	0.000	0.000
215	A	219	ALA	0	-0.039	-0.017	27.983	0.033	0.033	0.000	0.000	0.000	0.000
216	A	220	LEU	0	0.004	0.009	27.705	0.233	0.233	0.000	0.000	0.000	0.000
217	A	221	VAL	0	0.004	-0.007	23.788	-0.245	-0.245	0.000	0.000	0.000	0.000
218	A	222	ALA	0	0.009	0.002	26.309	-0.204	-0.204	0.000	0.000	0.000	0.000
219	A	223	GLN	0	-0.047	-0.031	28.664	0.044	0.044	0.000	0.000	0.000	0.000
220	A	224	LEU	0	-0.014	-0.009	24.978	0.190	0.190	0.000	0.000	0.000	0.000
221	A	225	LEU	0	-0.025	-0.010	22.333	-0.208	-0.208	0.000	0.000	0.000	0.000
222	A	226	ALA	0	-0.008	0.011	26.063	0.022	0.022	0.000	0.000	0.000	0.000
223	A	227	VAL	0	-0.019	0.008	28.205	0.689	0.689	0.000	0.000	0.000	0.000
224	A	228	PRO	0	0.027	0.005	26.864	-0.941	-0.941	0.000	0.000	0.000	0.000
225	A	229	ALA	0	0.055	0.030	21.658	0.097	0.097	0.000	0.000	0.000	0.000
226	A	230	ALA	0	0.032	0.010	23.534	-0.284	-0.284	0.000	0.000	0.000	0.000
227	A	231	ALA	0	0.000	0.005	24.431	0.315	0.315	0.000	0.000	0.000	0.000
228	A	232	ALA	0	0.025	0.021	24.632	0.376	0.376	0.000	0.000	0.000	0.000
229	A	233	ARG	1	0.963	0.993	17.469	28.913	28.913	0.000	0.000	0.000	0.000
230	A	234	ALA	0	0.001	0.002	23.595	0.156	0.156	0.000	0.000	0.000	0.000
231	A	235	THR	0	-0.016	-0.022	26.497	0.741	0.741	0.000	0.000	0.000	0.000
232	A	236	LYS	1	0.807	0.907	21.093	27.583	27.583	0.000	0.000	0.000	0.000
233	A	237	GLU	-1	-0.943	-0.985	22.896	-24.162	-24.162	0.000	0.000	0.000	0.000
234	A	238	LEU	0	-0.029	0.003	25.721	0.507	0.507	0.000	0.000	0.000	0.000
235	A	239	LEU	0	0.016	0.000	28.940	0.529	0.529	0.000	0.000	0.000	0.000
236	A	240	LEU	0	-0.021	-0.006	23.454	0.346	0.346	0.000	0.000	0.000	0.000
237	A	241	GLN	0	-0.077	-0.046	27.786	0.383	0.383	0.000	0.000	0.000	0.000
238	A	242	ALA	0	0.001	0.006	30.310	0.513	0.513	0.000	0.000	0.000	0.000
239	A	243	GLY	0	0.023	0.017	33.022	0.513	0.513	0.000	0.000	0.000	0.000
240	A	244	ARG	1	0.861	0.933	27.475	20.365	20.365	0.000	0.000	0.000	0.000
241	A	245	ASN	0	-0.052	-0.019	32.174	0.021	0.021	0.000	0.000	0.000	0.000
242	A	246	ASP	-1	-0.785	-0.875	35.676	-14.955	-14.955	0.000	0.000	0.000	0.000
243	A	247	LEU	0	0.054	0.008	38.409	-0.267	-0.267	0.000	0.000	0.000	0.000
244	A	248	ALA	0	0.000	0.000	39.971	-0.092	-0.092	0.000	0.000	0.000	0.000
245	A	249	THR	0	-0.060	-0.049	34.911	-0.137	-0.137	0.000	0.000	0.000	0.000
246	A	250	GLN	0	0.024	0.027	32.649	-0.467	-0.467	0.000	0.000	0.000	0.000
247	A	251	ALA	0	0.066	0.034	35.554	-0.290	-0.290	0.000	0.000	0.000	0.000
248	A	252	ARG	1	0.836	0.918	35.873	16.174	16.174	0.000	0.000	0.000	0.000
249	A	253	VAL	0	0.014	0.021	30.424	-0.181	-0.181	0.000	0.000	0.000	0.000
250	A	254	GLU	-1	-0.851	-0.944	32.370	-16.888	-16.888	0.000	0.000	0.000	0.000
251	A	255	ARG	1	0.912	0.963	33.981	15.124	15.124	0.000	0.000	0.000	0.000
252	A	256	THR	0	-0.038	-0.031	30.682	0.080	0.080	0.000	0.000	0.000	0.000
253	A	257	ALA	0	0.031	0.013	29.676	-0.281	-0.281	0.000	0.000	0.000	0.000
254	A	258	GLN	0	0.010	-0.005	30.688	-0.528	-0.528	0.000	0.000	0.000	0.000
255	A	259	LEU	0	-0.037	-0.020	33.559	0.153	0.153	0.000	0.000	0.000	0.000
256	A	260	ALA	0	-0.002	0.004	28.366	0.002	0.002	0.000	0.000	0.000	0.000
257	A	261	ARG	1	0.738	0.828	27.008	20.556	20.556	0.000	0.000	0.000	0.000
258	A	262	LEU	0	-0.013	-0.020	31.041	0.092	0.092	0.000	0.000	0.000	0.000
259	A	263	ALA	0	-0.021	0.007	31.477	0.321	0.321	0.000	0.000	0.000	0.000
260	A	264	GLU	-1	-0.882	-0.900	26.662	-21.967	-21.967	0.000	0.000	0.000	0.000
261	A	265	LEU	-1	-0.965	-0.962	30.931	-17.054	-17.054	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:LYS)