FMO DATABASE

FMODB ID: Z95VN

Calculation Name: 1F0Y-A-Xray549

Preferred Name:

Target Type:

Ligand Name: acetoacetyl-coenzyme a | nicotinamide-adenine-dinucleotide

Ligand 3-letter code: CAA | NAD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1F0Y

Chain ID: A

ChEMBL ID:

UniProt ID: Q16836

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	291
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3990496.476617
FMO2-HF: Nuclear repulsion	3879397.866408
FMO2-HF: Total energy	-111098.610209
FMO2-MP2: Total energy	-111424.739989

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:12:LYS)

Summations of interaction energy for fragment #1(A:12: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.
-92.027	-91.54	27.655	-14.504	-13.641	-0.171

Interaction energy analysis for fragmet #1(A:12:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.663 / q_NPA : 1.810

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	14	ILE	0	-0.001	-0.005	3.824	-3.895	-2.186	-0.017	-0.567	-1.125	0.000
169	A	180	LYS	1	0.976	0.978	2.694	74.357	75.498	0.322	-0.330	-1.134	-0.002
170	A	181	THR	0	0.012	0.009	3.607	-18.122	-17.413	0.008	-0.320	-0.396	-0.002
172	A	183	GLU	-1	-0.837	-0.907	1.758	-152.857	-154.520	14.463	-7.170	-5.631	-0.089
173	A	184	SER	0	0.002	-0.009	3.170	-9.627	-7.889	0.091	-0.814	-1.016	-0.006
174	A	185	LEU	0	0.032	0.024	4.429	8.763	8.833	-0.001	-0.014	-0.055	0.000
176	A	187	ASP	-1	-0.873	-0.946	1.791	-149.592	-152.834	12.790	-5.289	-4.260	-0.072
177	A	188	PHE	0	0.009	0.004	5.393	8.464	8.489	-0.001	0.000	-0.024	0.000
4	A	15	VAL	0	0.009	0.008	5.731	5.975	5.975	0.000	0.000	0.000	0.000
5	A	16	LYS	1	0.905	0.946	8.849	56.342	56.342	0.000	0.000	0.000	0.000
6	A	17	HIS	0	0.061	0.052	11.948	1.753	1.753	0.000	0.000	0.000	0.000
7	A	18	VAL	0	-0.001	-0.007	13.313	-2.808	-2.808	0.000	0.000	0.000	0.000
8	A	19	THR	0	0.042	0.014	15.509	3.039	3.039	0.000	0.000	0.000	0.000
9	A	20	VAL	0	-0.045	-0.019	17.820	-1.098	-1.098	0.000	0.000	0.000	0.000
10	A	21	ILE	0	0.015	0.004	19.984	1.393	1.393	0.000	0.000	0.000	0.000
11	A	22	GLY	0	0.034	0.021	22.616	-0.186	-0.186	0.000	0.000	0.000	0.000
12	A	23	GLY	0	0.015	-0.003	25.215	-0.815	-0.815	0.000	0.000	0.000	0.000
13	A	24	GLY	0	0.001	0.014	27.702	0.697	0.697	0.000	0.000	0.000	0.000
14	A	25	LEU	0	-0.009	-0.018	26.966	-0.734	-0.734	0.000	0.000	0.000	0.000
15	A	26	MET	0	-0.017	0.013	22.245	-0.077	-0.077	0.000	0.000	0.000	0.000
16	A	27	GLY	0	0.081	0.036	22.214	-0.926	-0.926	0.000	0.000	0.000	0.000
17	A	28	ALA	0	0.041	0.025	22.759	-0.820	-0.820	0.000	0.000	0.000	0.000
18	A	29	GLY	0	0.038	0.005	23.494	-0.299	-0.299	0.000	0.000	0.000	0.000
19	A	30	ILE	0	-0.032	-0.022	17.388	-0.789	-0.789	0.000	0.000	0.000	0.000
20	A	31	ALA	0	0.034	0.017	18.971	-1.443	-1.443	0.000	0.000	0.000	0.000
21	A	32	GLN	0	0.037	0.020	20.833	-0.195	-0.195	0.000	0.000	0.000	0.000
22	A	33	VAL	0	-0.044	-0.020	16.985	-0.116	-0.116	0.000	0.000	0.000	0.000
23	A	34	ALA	0	0.031	0.024	16.263	-1.215	-1.215	0.000	0.000	0.000	0.000
24	A	35	ALA	0	0.035	0.031	17.226	-1.082	-1.082	0.000	0.000	0.000	0.000
25	A	36	ALA	0	-0.039	-0.018	20.034	0.122	0.122	0.000	0.000	0.000	0.000
26	A	37	THR	0	-0.107	-0.069	15.246	-0.508	-0.508	0.000	0.000	0.000	0.000
27	A	38	GLY	0	-0.023	-0.007	15.381	-2.199	-2.199	0.000	0.000	0.000	0.000
28	A	39	HIS	1	0.792	0.907	11.293	42.287	42.287	0.000	0.000	0.000	0.000
29	A	40	THR	0	0.007	0.004	15.984	1.771	1.771	0.000	0.000	0.000	0.000
30	A	41	VAL	0	-0.007	-0.005	17.429	-1.721	-1.721	0.000	0.000	0.000	0.000
31	A	42	VAL	0	-0.001	0.007	19.610	1.527	1.527	0.000	0.000	0.000	0.000
32	A	43	LEU	0	-0.032	-0.008	21.172	-0.964	-0.964	0.000	0.000	0.000	0.000
33	A	44	VAL	0	-0.013	-0.014	22.372	0.898	0.898	0.000	0.000	0.000	0.000
34	A	45	ASP	-1	-0.805	-0.900	25.018	-21.661	-21.661	0.000	0.000	0.000	0.000
35	A	46	GLN	0	-0.009	-0.023	28.230	-0.050	-0.050	0.000	0.000	0.000	0.000
36	A	47	THR	0	0.009	-0.001	31.236	0.634	0.634	0.000	0.000	0.000	0.000
37	A	48	GLU	-1	-0.831	-0.932	31.956	-20.233	-20.233	0.000	0.000	0.000	0.000
38	A	49	ASP	-1	-0.894	-0.938	34.124	-16.640	-16.640	0.000	0.000	0.000	0.000
39	A	50	ILE	0	-0.063	-0.022	31.376	0.004	0.004	0.000	0.000	0.000	0.000
40	A	51	LEU	0	-0.003	0.003	27.856	-0.407	-0.407	0.000	0.000	0.000	0.000
41	A	52	ALA	0	0.017	0.015	31.160	-0.414	-0.414	0.000	0.000	0.000	0.000
42	A	53	LYS	1	0.946	0.974	33.773	17.387	17.387	0.000	0.000	0.000	0.000
43	A	54	SER	0	-0.038	-0.045	28.710	0.102	0.102	0.000	0.000	0.000	0.000
44	A	55	LYS	1	0.855	0.918	27.885	21.979	21.979	0.000	0.000	0.000	0.000
45	A	56	LYS	1	0.953	0.991	30.153	16.543	16.543	0.000	0.000	0.000	0.000
46	A	57	GLY	0	0.027	0.016	31.605	0.064	0.064	0.000	0.000	0.000	0.000
47	A	58	ILE	0	-0.041	-0.023	25.267	-0.218	-0.218	0.000	0.000	0.000	0.000
48	A	59	GLU	-1	-0.784	-0.873	28.635	-18.746	-18.746	0.000	0.000	0.000	0.000
49	A	60	GLU	-1	-0.897	-0.967	31.202	-17.738	-17.738	0.000	0.000	0.000	0.000
50	A	61	SER	0	-0.079	-0.036	27.091	0.306	0.306	0.000	0.000	0.000	0.000
51	A	62	LEU	0	0.004	-0.006	24.914	-0.123	-0.123	0.000	0.000	0.000	0.000
52	A	63	ARG	1	0.774	0.861	28.799	18.444	18.444	0.000	0.000	0.000	0.000
53	A	64	LYS	1	0.876	0.942	31.310	18.762	18.762	0.000	0.000	0.000	0.000
54	A	65	VAL	0	-0.028	-0.017	25.426	0.124	0.124	0.000	0.000	0.000	0.000
55	A	66	ALA	0	0.031	0.017	28.839	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	67	LYS	1	0.952	0.968	30.481	17.104	17.104	0.000	0.000	0.000	0.000
57	A	68	LYS	1	0.956	0.980	30.520	18.906	18.906	0.000	0.000	0.000	0.000
58	A	69	LYS	1	0.915	0.975	22.759	24.965	24.965	0.000	0.000	0.000	0.000
59	A	70	PHE	0	-0.025	-0.018	26.178	-0.434	-0.434	0.000	0.000	0.000	0.000
60	A	71	ALA	0	-0.003	0.019	31.897	0.358	0.358	0.000	0.000	0.000	0.000
61	A	72	GLU	-1	-0.884	-0.947	35.298	-15.735	-15.735	0.000	0.000	0.000	0.000
62	A	73	ASN	0	-0.057	-0.033	32.892	0.339	0.339	0.000	0.000	0.000	0.000
63	A	74	PRO	0	0.066	0.031	33.981	-0.530	-0.530	0.000	0.000	0.000	0.000
64	A	75	LYS	1	0.890	0.934	34.679	17.294	17.294	0.000	0.000	0.000	0.000
65	A	76	ALA	0	0.036	0.018	30.314	-0.366	-0.366	0.000	0.000	0.000	0.000
66	A	77	GLY	0	0.007	-0.001	30.024	-0.783	-0.783	0.000	0.000	0.000	0.000
67	A	78	ASP	-1	-0.885	-0.948	30.768	-18.169	-18.169	0.000	0.000	0.000	0.000
68	A	79	GLU	-1	-0.841	-0.908	29.868	-19.589	-19.589	0.000	0.000	0.000	0.000
69	A	80	PHE	0	-0.087	-0.039	23.514	-0.975	-0.975	0.000	0.000	0.000	0.000
70	A	81	VAL	0	-0.015	0.002	26.770	-0.932	-0.932	0.000	0.000	0.000	0.000
71	A	82	GLU	-1	-0.750	-0.873	28.338	-19.745	-19.745	0.000	0.000	0.000	0.000
72	A	83	LYS	1	0.917	0.966	23.079	24.926	24.926	0.000	0.000	0.000	0.000
73	A	84	THR	0	-0.036	-0.033	22.908	-1.158	-1.158	0.000	0.000	0.000	0.000
74	A	85	LEU	0	0.028	0.003	24.583	-0.835	-0.835	0.000	0.000	0.000	0.000
75	A	86	SER	0	-0.036	-0.008	26.390	-0.046	-0.046	0.000	0.000	0.000	0.000
76	A	87	THR	0	-0.063	-0.033	21.089	-0.392	-0.392	0.000	0.000	0.000	0.000
77	A	88	ILE	0	-0.007	0.004	21.822	-1.483	-1.483	0.000	0.000	0.000	0.000
78	A	89	ALA	0	0.020	0.023	23.577	1.389	1.389	0.000	0.000	0.000	0.000
79	A	90	THR	0	-0.009	-0.009	25.026	-0.661	-0.661	0.000	0.000	0.000	0.000
80	A	91	SER	0	0.011	0.004	25.100	0.405	0.405	0.000	0.000	0.000	0.000
81	A	92	THR	0	0.058	0.025	27.099	-0.254	-0.254	0.000	0.000	0.000	0.000
82	A	93	ASP	-1	-0.850	-0.887	25.641	-22.775	-22.775	0.000	0.000	0.000	0.000
83	A	94	ALA	0	0.025	-0.009	22.435	-0.776	-0.776	0.000	0.000	0.000	0.000
84	A	95	ALA	0	-0.054	-0.031	21.491	-1.277	-1.277	0.000	0.000	0.000	0.000
85	A	96	SER	0	-0.021	-0.032	21.414	-1.077	-1.077	0.000	0.000	0.000	0.000
86	A	97	VAL	0	-0.013	-0.005	19.539	-0.845	-0.845	0.000	0.000	0.000	0.000
87	A	98	VAL	0	-0.024	-0.022	16.681	-1.576	-1.576	0.000	0.000	0.000	0.000
88	A	99	HIS	0	0.022	0.029	16.008	-1.834	-1.834	0.000	0.000	0.000	0.000
89	A	100	SER	0	-0.049	-0.035	14.704	-2.149	-2.149	0.000	0.000	0.000	0.000
90	A	101	THR	0	0.002	0.006	13.745	0.670	0.670	0.000	0.000	0.000	0.000
91	A	102	ASP	-1	-0.793	-0.867	9.040	-55.996	-55.996	0.000	0.000	0.000	0.000
92	A	103	LEU	0	-0.054	-0.028	9.552	-4.127	-4.127	0.000	0.000	0.000	0.000
93	A	104	VAL	0	0.026	0.023	11.995	2.915	2.915	0.000	0.000	0.000	0.000
94	A	105	VAL	0	-0.026	-0.016	14.958	-1.296	-1.296	0.000	0.000	0.000	0.000
95	A	106	GLU	-1	-0.752	-0.838	17.049	-26.018	-26.018	0.000	0.000	0.000	0.000
96	A	107	ALA	0	-0.023	-0.024	20.250	-0.433	-0.433	0.000	0.000	0.000	0.000
97	A	108	ILE	0	-0.002	0.007	23.076	1.171	1.171	0.000	0.000	0.000	0.000
98	A	109	VAL	0	0.024	0.001	26.177	-0.242	-0.242	0.000	0.000	0.000	0.000
99	A	110	GLU	-1	-0.690	-0.810	26.367	-25.010	-25.010	0.000	0.000	0.000	0.000
100	A	111	ASN	0	0.030	0.001	28.653	0.410	0.410	0.000	0.000	0.000	0.000
101	A	112	LEU	0	0.064	0.030	25.507	-0.490	-0.490	0.000	0.000	0.000	0.000
102	A	113	LYS	1	0.981	0.992	26.822	17.616	17.616	0.000	0.000	0.000	0.000
103	A	114	VAL	0	0.057	0.032	27.845	-0.353	-0.353	0.000	0.000	0.000	0.000
104	A	115	LYS	1	0.810	0.911	23.312	24.767	24.767	0.000	0.000	0.000	0.000
105	A	116	ASN	0	0.034	0.001	23.077	-1.790	-1.790	0.000	0.000	0.000	0.000
106	A	117	GLU	-1	-0.968	-0.975	23.734	-20.966	-20.966	0.000	0.000	0.000	0.000
107	A	118	LEU	0	0.000	0.000	22.061	-0.277	-0.277	0.000	0.000	0.000	0.000
108	A	119	PHE	0	0.021	-0.013	16.804	-0.701	-0.701	0.000	0.000	0.000	0.000
109	A	120	LYS	1	0.976	1.000	19.837	21.408	21.408	0.000	0.000	0.000	0.000
110	A	121	ARG	1	0.862	0.936	22.173	23.095	23.095	0.000	0.000	0.000	0.000
111	A	122	LEU	0	0.031	-0.003	18.769	0.049	0.049	0.000	0.000	0.000	0.000
112	A	123	ASP	-1	-0.767	-0.866	16.050	-34.415	-34.415	0.000	0.000	0.000	0.000
113	A	124	LYS	1	0.911	0.961	17.335	22.883	22.883	0.000	0.000	0.000	0.000
114	A	125	PHE	0	-0.026	-0.011	19.091	1.182	1.182	0.000	0.000	0.000	0.000
115	A	126	ALA	0	0.004	0.011	14.259	-0.384	-0.384	0.000	0.000	0.000	0.000
116	A	127	ALA	0	0.060	0.049	12.373	-0.148	-0.148	0.000	0.000	0.000	0.000
117	A	128	GLU	-1	-0.928	-0.955	9.644	-45.295	-45.295	0.000	0.000	0.000	0.000
118	A	129	HIS	0	-0.050	-0.040	6.303	-2.552	-2.552	0.000	0.000	0.000	0.000
119	A	130	THR	0	-0.057	-0.022	7.185	-4.984	-4.984	0.000	0.000	0.000	0.000
120	A	131	ILE	0	-0.011	-0.008	5.646	0.471	0.471	0.000	0.000	0.000	0.000
121	A	132	PHE	0	-0.022	-0.007	9.727	3.217	3.217	0.000	0.000	0.000	0.000
122	A	133	ALA	0	0.001	-0.008	13.120	-1.539	-1.539	0.000	0.000	0.000	0.000
123	A	134	SER	0	0.002	-0.008	15.015	1.911	1.911	0.000	0.000	0.000	0.000
124	A	135	ASN	0	0.010	-0.007	18.287	-1.673	-1.673	0.000	0.000	0.000	0.000
125	A	136	THR	0	-0.035	-0.045	20.116	1.400	1.400	0.000	0.000	0.000	0.000
126	A	137	SER	0	-0.033	-0.035	22.015	-0.892	-0.892	0.000	0.000	0.000	0.000
127	A	138	SER	0	-0.048	-0.050	24.587	0.411	0.411	0.000	0.000	0.000	0.000
128	A	139	LEU	0	0.004	0.016	24.804	0.452	0.452	0.000	0.000	0.000	0.000
129	A	140	GLN	0	-0.006	0.007	22.853	-0.703	-0.703	0.000	0.000	0.000	0.000
130	A	141	ILE	0	0.014	-0.002	16.783	0.088	0.088	0.000	0.000	0.000	0.000
131	A	142	THR	0	-0.033	-0.063	19.546	-0.942	-0.942	0.000	0.000	0.000	0.000
132	A	143	SER	0	-0.035	-0.002	20.527	0.502	0.502	0.000	0.000	0.000	0.000
133	A	144	ILE	0	0.006	0.001	20.159	0.110	0.110	0.000	0.000	0.000	0.000
134	A	145	ALA	0	-0.005	0.002	16.772	-0.226	-0.226	0.000	0.000	0.000	0.000
135	A	146	ASN	0	-0.014	-0.005	18.204	-0.761	-0.761	0.000	0.000	0.000	0.000
136	A	147	ALA	0	-0.044	0.004	20.901	1.221	1.221	0.000	0.000	0.000	0.000
137	A	148	THR	0	-0.111	-0.069	16.953	-0.295	-0.295	0.000	0.000	0.000	0.000
138	A	149	THR	0	-0.056	-0.040	17.421	0.723	0.723	0.000	0.000	0.000	0.000
139	A	150	ARG	1	0.797	0.874	11.676	38.522	38.522	0.000	0.000	0.000	0.000
140	A	151	GLN	0	0.034	-0.004	12.812	-4.023	-4.023	0.000	0.000	0.000	0.000
141	A	152	ASP	-1	-0.798	-0.858	9.267	-51.758	-51.758	0.000	0.000	0.000	0.000
142	A	153	ARG	1	0.798	0.875	7.241	42.735	42.735	0.000	0.000	0.000	0.000
143	A	154	PHE	0	0.067	0.046	9.641	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	155	ALA	0	-0.024	-0.003	11.908	-1.451	-1.451	0.000	0.000	0.000	0.000
145	A	156	GLY	0	0.024	0.011	13.963	2.358	2.358	0.000	0.000	0.000	0.000
146	A	157	LEU	0	-0.048	-0.032	11.617	-2.941	-2.941	0.000	0.000	0.000	0.000
147	A	158	HIS	1	0.839	0.929	15.039	29.591	29.591	0.000	0.000	0.000	0.000
148	A	159	PHE	0	0.022	-0.001	14.716	-0.513	-0.513	0.000	0.000	0.000	0.000
149	A	160	PHE	0	0.022	-0.003	19.277	1.290	1.290	0.000	0.000	0.000	0.000
150	A	161	ASN	0	0.025	0.016	22.615	-0.631	-0.631	0.000	0.000	0.000	0.000
151	A	162	PRO	0	0.014	0.013	25.692	0.456	0.456	0.000	0.000	0.000	0.000
152	A	163	VAL	0	0.063	0.029	19.817	-0.149	-0.149	0.000	0.000	0.000	0.000
153	A	164	PRO	0	-0.011	-0.014	21.184	-1.025	-1.025	0.000	0.000	0.000	0.000
154	A	165	VAL	0	-0.031	-0.003	22.574	-0.360	-0.360	0.000	0.000	0.000	0.000
155	A	166	MET	0	-0.012	0.006	22.340	-0.506	-0.506	0.000	0.000	0.000	0.000
156	A	167	LYS	1	0.945	0.956	18.231	28.791	28.791	0.000	0.000	0.000	0.000
157	A	168	LEU	0	-0.013	0.018	17.193	-1.798	-1.798	0.000	0.000	0.000	0.000
158	A	169	VAL	0	0.010	0.003	13.664	0.375	0.375	0.000	0.000	0.000	0.000
159	A	170	GLU	-1	-0.718	-0.858	14.996	-29.853	-29.853	0.000	0.000	0.000	0.000
160	A	171	VAL	0	-0.032	-0.017	9.919	-0.695	-0.695	0.000	0.000	0.000	0.000
161	A	172	ILE	0	-0.044	-0.005	13.377	-0.124	-0.124	0.000	0.000	0.000	0.000
162	A	173	LYS	1	0.902	0.946	9.718	52.142	52.142	0.000	0.000	0.000	0.000
163	A	174	THR	0	0.061	0.020	14.523	2.882	2.882	0.000	0.000	0.000	0.000
164	A	175	PRO	0	-0.033	-0.039	15.785	-2.160	-2.160	0.000	0.000	0.000	0.000
165	A	176	MET	0	0.007	0.017	15.273	0.520	0.520	0.000	0.000	0.000	0.000
166	A	177	THR	0	-0.037	0.010	10.608	-1.042	-1.042	0.000	0.000	0.000	0.000
167	A	178	SER	0	-0.015	-0.024	6.965	-4.024	-4.024	0.000	0.000	0.000	0.000
168	A	179	GLN	0	0.016	-0.005	5.531	5.677	5.677	0.000	0.000	0.000	0.000
171	A	182	PHE	0	0.048	0.016	6.268	-0.614	-0.614	0.000	0.000	0.000	0.000
175	A	186	VAL	0	-0.009	0.012	5.629	7.597	7.597	0.000	0.000	0.000	0.000
178	A	189	SER	0	0.017	-0.015	8.345	6.943	6.943	0.000	0.000	0.000	0.000
179	A	190	LYS	1	0.940	0.968	7.018	64.086	64.086	0.000	0.000	0.000	0.000
180	A	191	ALA	0	-0.011	0.003	9.363	3.941	3.941	0.000	0.000	0.000	0.000
181	A	192	LEU	0	-0.043	-0.005	11.034	3.532	3.532	0.000	0.000	0.000	0.000
182	A	193	GLY	0	0.004	0.003	13.360	2.927	2.927	0.000	0.000	0.000	0.000
183	A	194	LYS	1	0.758	0.873	13.650	33.502	33.502	0.000	0.000	0.000	0.000
184	A	195	HIS	0	-0.014	-0.010	13.190	-1.503	-1.503	0.000	0.000	0.000	0.000
185	A	196	PRO	0	-0.020	-0.008	9.620	1.293	1.293	0.000	0.000	0.000	0.000
186	A	197	VAL	0	0.018	0.005	12.625	0.240	0.240	0.000	0.000	0.000	0.000
187	A	198	SER	0	-0.022	0.002	12.281	-0.595	-0.595	0.000	0.000	0.000	0.000
188	A	199	CYS	0	-0.017	-0.007	13.772	2.796	2.796	0.000	0.000	0.000	0.000
189	A	200	LYS	1	0.992	0.982	16.576	26.590	26.590	0.000	0.000	0.000	0.000
190	A	201	ASP	-1	-0.699	-0.827	19.235	-29.480	-29.480	0.000	0.000	0.000	0.000
191	A	202	THR	0	-0.029	-0.011	20.722	0.751	0.751	0.000	0.000	0.000	0.000
192	A	203	PRO	0	0.046	0.027	23.783	-0.690	-0.690	0.000	0.000	0.000	0.000
193	A	204	GLY	0	0.044	0.015	25.240	0.683	0.683	0.000	0.000	0.000	0.000
194	A	205	PHE	0	-0.102	-0.048	20.381	-0.368	-0.368	0.000	0.000	0.000	0.000
195	A	206	ILE	0	-0.007	0.003	19.842	0.731	0.731	0.000	0.000	0.000	0.000
196	A	207	VAL	0	0.003	-0.006	22.216	1.139	1.139	0.000	0.000	0.000	0.000
197	A	208	ASN	0	0.023	0.004	24.695	0.231	0.231	0.000	0.000	0.000	0.000
198	A	209	ARG	1	0.932	0.970	26.177	21.375	21.375	0.000	0.000	0.000	0.000
199	A	210	LEU	0	-0.014	0.001	27.214	0.811	0.811	0.000	0.000	0.000	0.000
200	A	211	LEU	0	0.002	-0.002	28.177	0.655	0.655	0.000	0.000	0.000	0.000
201	A	212	VAL	0	0.016	0.003	29.510	0.544	0.544	0.000	0.000	0.000	0.000
202	A	213	PRO	0	0.034	0.010	31.695	0.550	0.550	0.000	0.000	0.000	0.000
203	A	214	TYR	0	0.055	0.030	33.459	0.628	0.628	0.000	0.000	0.000	0.000
204	A	215	LEU	0	-0.028	-0.010	32.422	0.467	0.467	0.000	0.000	0.000	0.000
205	A	216	MET	0	-0.013	0.002	36.108	0.417	0.417	0.000	0.000	0.000	0.000
206	A	217	GLU	-1	-0.870	-0.922	38.295	-14.715	-14.715	0.000	0.000	0.000	0.000
207	A	218	ALA	0	-0.010	-0.004	39.287	0.445	0.445	0.000	0.000	0.000	0.000
208	A	219	ILE	0	-0.043	-0.026	38.823	0.398	0.398	0.000	0.000	0.000	0.000
209	A	220	ARG	1	0.799	0.861	38.877	16.092	16.092	0.000	0.000	0.000	0.000
210	A	221	LEU	0	-0.037	-0.008	43.941	0.338	0.338	0.000	0.000	0.000	0.000
211	A	222	TYR	0	-0.014	-0.009	45.260	0.276	0.276	0.000	0.000	0.000	0.000
212	A	223	GLU	-1	-0.814	-0.883	45.098	-13.823	-13.823	0.000	0.000	0.000	0.000
213	A	224	ARG	1	0.795	0.896	45.648	13.525	13.525	0.000	0.000	0.000	0.000
214	A	225	GLY	0	0.004	0.011	49.981	0.263	0.263	0.000	0.000	0.000	0.000
215	A	226	ASP	-1	-0.818	-0.892	49.065	-12.455	-12.455	0.000	0.000	0.000	0.000
216	A	227	ALA	0	-0.025	-0.016	47.819	0.086	0.086	0.000	0.000	0.000	0.000
217	A	228	SER	0	-0.023	-0.030	49.038	-0.178	-0.178	0.000	0.000	0.000	0.000
218	A	229	LYS	1	0.849	0.930	44.138	13.283	13.283	0.000	0.000	0.000	0.000
219	A	230	GLU	-1	-0.788	-0.898	44.242	-13.534	-13.534	0.000	0.000	0.000	0.000
220	A	231	ASP	-1	-0.824	-0.874	45.672	-12.713	-12.713	0.000	0.000	0.000	0.000
221	A	232	ILE	0	-0.004	0.001	41.700	-0.245	-0.245	0.000	0.000	0.000	0.000
222	A	233	ASP	-1	-0.797	-0.894	40.530	-15.743	-15.743	0.000	0.000	0.000	0.000
223	A	234	THR	0	-0.036	-0.032	41.074	-0.318	-0.318	0.000	0.000	0.000	0.000
224	A	235	ALA	0	0.003	0.002	42.953	-0.117	-0.117	0.000	0.000	0.000	0.000
225	A	236	MET	0	-0.027	-0.010	37.303	-0.063	-0.063	0.000	0.000	0.000	0.000
226	A	237	LYS	1	0.826	0.909	37.603	15.232	15.232	0.000	0.000	0.000	0.000
227	A	238	LEU	0	-0.048	-0.026	39.183	-0.142	-0.142	0.000	0.000	0.000	0.000
228	A	239	GLY	0	-0.012	0.004	41.869	0.114	0.114	0.000	0.000	0.000	0.000
229	A	240	ALA	0	-0.034	-0.015	37.058	-0.035	-0.035	0.000	0.000	0.000	0.000
230	A	241	GLY	0	0.001	0.013	36.191	-0.469	-0.469	0.000	0.000	0.000	0.000
231	A	242	TYR	0	-0.058	-0.025	33.909	-0.628	-0.628	0.000	0.000	0.000	0.000
232	A	243	PRO	0	-0.017	-0.024	30.632	0.301	0.301	0.000	0.000	0.000	0.000
233	A	244	MET	0	-0.050	-0.020	32.429	0.067	0.067	0.000	0.000	0.000	0.000
234	A	245	GLY	0	0.034	0.036	35.483	-0.019	-0.019	0.000	0.000	0.000	0.000
235	A	246	PRO	0	0.018	-0.001	36.229	-0.454	-0.454	0.000	0.000	0.000	0.000
236	A	247	PHE	0	0.021	-0.002	36.936	-0.330	-0.330	0.000	0.000	0.000	0.000
237	A	248	GLU	-1	-0.822	-0.903	36.375	-16.420	-16.420	0.000	0.000	0.000	0.000
238	A	249	LEU	0	-0.018	-0.019	30.384	-0.429	-0.429	0.000	0.000	0.000	0.000
239	A	250	LEU	0	-0.013	0.000	33.387	-0.577	-0.577	0.000	0.000	0.000	0.000
240	A	251	ASP	-1	-0.702	-0.831	35.023	-16.018	-16.018	0.000	0.000	0.000	0.000
241	A	252	TYR	0	-0.050	-0.026	29.192	0.041	0.041	0.000	0.000	0.000	0.000
242	A	253	VAL	0	-0.063	-0.036	29.215	-0.722	-0.722	0.000	0.000	0.000	0.000
243	A	254	GLY	0	-0.001	0.010	31.044	-0.485	-0.485	0.000	0.000	0.000	0.000
244	A	255	LEU	0	-0.014	0.003	33.802	-0.267	-0.267	0.000	0.000	0.000	0.000
245	A	256	ASP	-1	-0.734	-0.859	33.939	-18.741	-18.741	0.000	0.000	0.000	0.000
246	A	257	THR	0	-0.065	-0.037	29.127	-0.382	-0.382	0.000	0.000	0.000	0.000
247	A	258	THR	0	0.006	-0.012	31.905	-0.493	-0.493	0.000	0.000	0.000	0.000
248	A	259	LYS	1	0.842	0.902	33.388	16.081	16.081	0.000	0.000	0.000	0.000
249	A	260	PHE	0	-0.029	-0.019	32.246	0.016	0.016	0.000	0.000	0.000	0.000
250	A	261	ILE	0	-0.037	-0.009	28.724	-0.260	-0.260	0.000	0.000	0.000	0.000
251	A	262	VAL	0	0.000	-0.001	31.560	-0.090	-0.090	0.000	0.000	0.000	0.000
252	A	263	ASP	-1	-0.825	-0.897	34.765	-16.448	-16.448	0.000	0.000	0.000	0.000
253	A	264	GLY	0	-0.006	0.002	32.595	0.146	0.146	0.000	0.000	0.000	0.000
254	A	265	TRP	0	-0.094	-0.067	27.848	-0.306	-0.306	0.000	0.000	0.000	0.000
255	A	266	HIS	0	0.001	0.001	33.553	0.039	0.039	0.000	0.000	0.000	0.000
256	A	267	GLU	-1	-0.988	-0.993	35.042	-17.626	-17.626	0.000	0.000	0.000	0.000
257	A	268	MET	0	-0.080	-0.043	31.782	0.073	0.073	0.000	0.000	0.000	0.000
258	A	269	ASP	-1	-0.873	-0.934	35.299	-17.366	-17.366	0.000	0.000	0.000	0.000
259	A	270	ALA	0	0.042	0.024	37.301	0.152	0.152	0.000	0.000	0.000	0.000
260	A	271	GLU	-1	-0.957	-0.975	40.635	-14.165	-14.165	0.000	0.000	0.000	0.000
261	A	272	ASN	0	-0.082	-0.035	36.237	0.528	0.528	0.000	0.000	0.000	0.000
262	A	273	PRO	0	0.008	-0.011	40.164	-0.071	-0.071	0.000	0.000	0.000	0.000
263	A	274	LEU	0	-0.023	-0.014	36.016	-0.018	-0.018	0.000	0.000	0.000	0.000
264	A	275	HIS	0	-0.005	0.005	33.177	-0.230	-0.230	0.000	0.000	0.000	0.000
265	A	276	GLN	0	0.037	0.039	37.701	-0.124	-0.124	0.000	0.000	0.000	0.000
266	A	277	PRO	0	0.032	0.029	40.095	-0.052	-0.052	0.000	0.000	0.000	0.000
267	A	278	SER	0	-0.010	-0.013	41.128	0.301	0.301	0.000	0.000	0.000	0.000
268	A	279	PRO	0	0.013	-0.010	43.091	-0.127	-0.127	0.000	0.000	0.000	0.000
269	A	280	SER	0	-0.015	-0.031	44.671	0.145	0.145	0.000	0.000	0.000	0.000
270	A	281	LEU	0	-0.013	-0.008	37.435	-0.033	-0.033	0.000	0.000	0.000	0.000
271	A	282	ASN	0	0.017	0.007	41.870	-0.515	-0.515	0.000	0.000	0.000	0.000
272	A	283	LYS	1	0.889	0.938	43.331	12.933	12.933	0.000	0.000	0.000	0.000
273	A	284	LEU	0	-0.024	-0.001	42.529	0.087	0.087	0.000	0.000	0.000	0.000
274	A	285	VAL	0	-0.009	-0.003	38.814	-0.092	-0.092	0.000	0.000	0.000	0.000
275	A	286	ALA	0	0.007	0.004	41.606	-0.051	-0.051	0.000	0.000	0.000	0.000
276	A	287	GLU	-1	-0.870	-0.924	44.825	-12.924	-12.924	0.000	0.000	0.000	0.000
277	A	288	ASN	0	-0.056	-0.031	42.013	-0.225	-0.225	0.000	0.000	0.000	0.000
278	A	289	LYS	1	0.812	0.928	42.015	13.274	13.274	0.000	0.000	0.000	0.000
279	A	290	PHE	0	0.007	-0.015	36.616	-0.208	-0.208	0.000	0.000	0.000	0.000
280	A	291	GLY	0	0.052	0.030	36.704	-0.555	-0.555	0.000	0.000	0.000	0.000
281	A	292	LYS	1	0.869	0.925	35.022	17.110	17.110	0.000	0.000	0.000	0.000
282	A	293	LYS	1	0.753	0.869	31.721	19.344	19.344	0.000	0.000	0.000	0.000
283	A	294	THR	0	0.002	0.002	36.123	-0.168	-0.168	0.000	0.000	0.000	0.000
284	A	295	GLY	0	0.005	0.025	39.788	0.382	0.382	0.000	0.000	0.000	0.000
285	A	296	GLU	-1	-0.868	-0.949	41.803	-13.150	-13.150	0.000	0.000	0.000	0.000
286	A	297	GLY	0	0.011	-0.006	40.776	-0.394	-0.394	0.000	0.000	0.000	0.000
287	A	298	PHE	0	-0.004	-0.011	39.625	0.375	0.375	0.000	0.000	0.000	0.000
288	A	299	TYR	0	-0.085	-0.056	41.238	0.561	0.561	0.000	0.000	0.000	0.000
289	A	300	LYS	1	0.905	0.949	43.496	12.706	12.706	0.000	0.000	0.000	0.000
290	A	301	TYR	0	-0.105	-0.088	39.884	-0.184	-0.184	0.000	0.000	0.000	0.000
291	A	302	LYS	0	0.060	0.043	43.202	-1.146	-1.146	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:LYS)