FMO DATABASE

FMODB ID: 55RMZ

Calculation Name: 2H2I-A-Xray547

Preferred Name: NAD-dependent protein deacetylase

Target Type: SINGLE PROTEIN

Ligand Name: (2s,5r,8r,11s,14s,17s,21r)-5,8,11,14,17-pentamethyl-4,7,10,13,16,19-hexaoxadocosane-2,21-diol

Ligand 3-letter code: ZPG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2H2I

Chain ID: A

ChEMBL ID: CHEMBL3217404

UniProt ID: Q9WYW0

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	244
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3089117.896071
FMO2-HF: Nuclear repulsion	2992901.187662
FMO2-HF: Total energy	-96216.708409
FMO2-MP2: Total energy	-96495.990336

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:1:MET)

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

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.
-117.889	-112.625	5.878	-2.739	-8.404	-0.014

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.849 / q_NPA : 0.921

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	3	MET	0	0.047	0.041	2.706	2.708	5.455	0.359	-0.915	-2.192	-0.005
4	A	4	LYS	1	0.829	0.893	4.949	29.834	29.961	-0.001	-0.010	-0.117	0.000
228	A	228	TYR	0	0.001	-0.016	3.456	-1.550	-0.568	0.306	-0.231	-1.057	-0.001
230	A	230	MET	0	-0.018	-0.001	2.663	-3.087	-3.922	3.723	-0.771	-2.117	0.001
234	A	234	GLU	-1	-0.876	-0.935	4.480	-39.850	-39.729	-0.001	-0.014	-0.105	0.000
238	A	238	ARG	1	0.849	0.912	2.964	44.042	46.164	1.492	-0.798	-2.816	-0.009
5	A	5	GLU	-1	-0.913	-0.957	7.602	-26.048	-26.048	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.026	0.002	7.658	2.860	2.860	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.009	0.007	9.022	1.648	1.648	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.783	-0.871	11.279	-22.354	-22.354	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.009	-0.011	12.605	1.648	1.648	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.052	-0.024	13.207	1.305	1.305	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.074	-0.061	14.651	2.120	2.120	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.970	-0.974	16.961	-16.254	-16.254	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.070	-0.027	17.998	0.975	0.975	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.867	0.924	19.745	11.813	11.813	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.023	-0.018	22.569	0.533	0.533	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.052	0.048	17.175	-0.082	-0.082	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.009	0.008	20.264	0.487	0.487	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.022	0.009	16.673	-1.034	-1.034	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.018	0.006	18.377	0.756	0.756	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.001	-0.010	17.855	-0.601	-0.601	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.037	0.015	18.738	0.728	0.728	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.068	0.033	19.577	-0.370	-0.370	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.001	0.007	16.338	-0.069	-0.069	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.026	-0.015	15.547	-0.939	-0.939	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.024	-0.048	17.129	-0.392	-0.392	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.036	0.031	17.243	0.163	0.163	0.000	0.000	0.000	0.000
27	A	27	PRO	0	-0.043	-0.017	14.860	0.270	0.270	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.043	-0.029	17.454	-0.289	-0.289	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.035	-0.011	20.717	0.562	0.562	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.010	-0.001	22.422	0.531	0.531	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.022	-0.008	22.364	-0.477	-0.477	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.752	-0.862	21.817	-11.326	-11.326	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.020	-0.005	23.804	0.153	0.153	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.890	0.925	21.991	11.667	11.667	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.002	0.017	25.089	0.074	0.074	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.023	-0.013	25.256	0.313	0.313	0.000	0.000	0.000	0.000
37	A	37	ASN	0	0.051	0.007	26.899	-0.087	-0.087	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.022	-0.012	29.191	0.270	0.270	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.018	0.002	31.537	0.265	0.265	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.047	-0.014	30.346	0.314	0.314	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.911	0.964	33.992	8.409	8.409	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.783	0.887	36.106	8.147	8.147	0.000	0.000	0.000	0.000
43	A	43	TYR	0	-0.035	-0.036	37.018	0.159	0.159	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.004	0.009	40.145	-0.019	-0.019	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.013	-0.003	38.500	-0.167	-0.167	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.021	0.016	38.408	-0.200	-0.200	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.063	-0.019	36.574	0.038	0.038	0.000	0.000	0.000	0.000
48	A	48	PHE	0	-0.002	-0.010	32.254	-0.073	-0.073	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.850	-0.916	37.434	-7.441	-7.441	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.020	-0.007	40.293	0.111	0.111	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.887	-0.944	42.357	-6.523	-6.523	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.035	0.029	42.347	0.178	0.178	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.006	0.000	41.708	0.083	0.083	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.009	-0.029	43.776	0.075	0.075	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.085	-0.053	47.189	0.132	0.132	0.000	0.000	0.000	0.000
56	A	56	HIS	1	0.833	0.925	45.945	6.287	6.287	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.051	0.043	44.627	-0.157	-0.157	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.815	-0.920	44.173	-6.429	-6.429	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.807	-0.880	42.011	-7.036	-7.036	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.010	0.005	36.682	-0.173	-0.173	0.000	0.000	0.000	0.000
61	A	61	TYR	0	0.017	-0.041	39.635	-0.267	-0.267	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.743	0.860	41.333	6.939	6.939	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.051	0.015	32.579	-0.154	-0.154	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.012	-0.009	36.279	-0.235	-0.235	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.903	0.951	36.111	6.868	6.868	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.808	-0.856	34.229	-8.192	-8.192	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.008	-0.014	31.834	-0.262	-0.262	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.038	-0.008	31.078	-0.275	-0.275	0.000	0.000	0.000	0.000
69	A	69	PHE	0	0.064	0.016	32.283	-0.185	-0.185	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.023	0.014	30.675	-0.143	-0.143	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.041	-0.018	28.020	-0.344	-0.344	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.021	0.015	28.894	-0.306	-0.306	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.025	-0.012	30.784	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.004	0.019	25.303	-0.238	-0.238	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.885	0.934	23.983	10.949	10.949	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.035	0.041	22.307	-0.370	-0.370	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.009	-0.019	16.728	-0.921	-0.921	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.022	-0.009	13.177	0.223	0.223	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.020	0.018	14.159	-0.410	-0.410	0.000	0.000	0.000	0.000
80	A	80	HIS	0	0.049	0.021	15.488	-0.099	-0.099	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.001	-0.006	18.486	0.363	0.363	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.010	0.007	12.311	0.182	0.182	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.000	-0.001	16.508	0.190	0.190	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.041	0.030	18.637	0.390	0.390	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.828	0.893	18.216	13.933	13.933	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.009	-0.005	14.505	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.776	-0.871	18.994	-11.158	-11.158	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.897	-0.937	22.636	-12.417	-12.417	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.876	0.940	17.492	16.168	16.168	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.011	0.018	22.161	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.015	-0.008	16.750	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.078	-0.049	18.212	-0.554	-0.554	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.855	-0.906	20.863	-10.298	-10.298	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.010	-0.022	23.179	0.483	0.483	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.004	0.004	20.874	-0.654	-0.654	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.011	0.016	22.430	0.616	0.616	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.006	-0.009	22.330	-0.532	-0.532	0.000	0.000	0.000	0.000
98	A	98	GLN	0	-0.011	-0.018	23.273	0.688	0.688	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.062	-0.025	21.245	0.386	0.386	0.000	0.000	0.000	0.000
100	A	100	ILE	0	0.026	0.020	25.665	0.041	0.041	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.774	-0.883	23.896	-11.679	-11.679	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.755	0.845	27.507	9.170	9.170	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.052	-0.026	22.937	-0.046	-0.046	0.000	0.000	0.000	0.000
104	A	104	HIS	0	0.023	0.004	19.731	-0.439	-0.439	0.000	0.000	0.000	0.000
105	A	105	GLN	0	0.064	0.021	23.803	-0.511	-0.511	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.868	0.949	26.931	10.397	10.397	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.045	-0.013	22.217	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.005	0.003	24.014	-0.290	-0.290	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.035	-0.014	23.309	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.804	0.879	25.407	11.175	11.175	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.823	0.913	26.833	10.442	10.442	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.023	-0.010	25.057	-0.454	-0.454	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.013	-0.003	26.559	0.388	0.388	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.774	-0.866	27.167	-9.931	-9.931	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.035	-0.024	25.807	0.351	0.351	0.000	0.000	0.000	0.000
116	A	116	HIS	0	0.010	-0.004	28.073	0.430	0.430	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.038	0.031	31.344	0.248	0.248	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.085	-0.075	31.055	-0.252	-0.252	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.023	0.003	30.708	0.267	0.267	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.860	-0.929	32.202	-9.119	-9.119	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.821	-0.881	35.396	-8.104	-8.104	0.000	0.000	0.000	0.000
122	A	122	TYR	0	0.016	0.009	37.008	0.029	0.029	0.000	0.000	0.000	0.000
123	A	123	TYR	0	-0.004	-0.005	40.443	0.159	0.159	0.000	0.000	0.000	0.000
124	A	124	CYS	0	-0.042	0.003	44.433	0.044	0.044	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.010	-0.006	45.728	0.012	0.012	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.940	0.968	47.927	5.553	5.553	0.000	0.000	0.000	0.000
127	A	127	CYS	0	-0.059	-0.044	50.542	0.072	0.072	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.897	-0.938	46.612	-6.452	-6.452	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.822	0.896	46.830	5.921	5.921	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.947	0.965	42.606	6.838	6.838	0.000	0.000	0.000	0.000
131	A	131	TYR	0	-0.022	-0.042	43.527	0.198	0.198	0.000	0.000	0.000	0.000
132	A	132	THR	0	0.012	-0.006	40.104	-0.167	-0.167	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.025	0.012	35.953	0.151	0.151	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.879	-0.948	37.392	-7.996	-7.996	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.838	-0.896	41.061	-6.756	-6.756	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.040	-0.021	41.686	0.188	0.188	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.020	-0.012	37.795	0.093	0.093	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.897	0.942	42.403	6.568	6.568	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.771	0.861	45.786	6.331	6.331	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.069	-0.026	42.540	0.087	0.087	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.904	-0.932	45.503	-6.670	-6.670	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.110	-0.064	47.711	0.134	0.134	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.031	-0.017	49.320	0.170	0.170	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.876	-0.935	47.423	-6.182	-6.182	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.012	0.000	46.520	-0.176	-0.176	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.023	0.019	44.464	0.126	0.126	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.024	0.007	47.735	-0.019	-0.019	0.000	0.000	0.000	0.000
148	A	148	CYS	0	-0.016	0.030	50.232	-0.063	-0.063	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.816	-0.903	51.316	-5.902	-5.902	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.827	-0.901	53.487	-5.730	-5.730	0.000	0.000	0.000	0.000
151	A	151	CYS	0	-0.087	-0.060	53.855	0.058	0.058	0.000	0.000	0.000	0.000
152	A	152	ASN	0	0.014	0.014	54.650	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.008	-0.001	52.167	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.028	0.019	46.310	-0.034	-0.034	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.008	0.009	43.989	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.773	0.872	39.230	7.297	7.297	0.000	0.000	0.000	0.000
157	A	157	PRO	0	0.047	0.027	37.193	0.013	0.013	0.000	0.000	0.000	0.000
158	A	158	ASN	0	-0.047	-0.038	36.967	0.190	0.190	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.006	0.002	33.458	-0.270	-0.270	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.028	-0.007	34.030	0.242	0.242	0.000	0.000	0.000	0.000
161	A	161	PHE	0	-0.032	-0.007	34.931	-0.156	-0.156	0.000	0.000	0.000	0.000
162	A	162	PHE	0	0.007	-0.009	32.482	-0.078	-0.078	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.023	0.002	37.601	0.183	0.183	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.805	-0.858	38.497	-7.214	-7.214	0.000	0.000	0.000	0.000
165	A	165	ASN	0	-0.045	-0.028	37.373	-0.201	-0.201	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.031	0.023	30.840	0.007	0.007	0.000	0.000	0.000	0.000
167	A	167	PRO	0	0.049	0.034	33.180	0.219	0.219	0.000	0.000	0.000	0.000
168	A	168	GLN	0	-0.012	-0.030	34.423	-0.182	-0.182	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.926	-0.964	36.236	-8.188	-8.188	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.047	0.023	31.465	-0.163	-0.163	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.010	0.004	30.279	-0.327	-0.327	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.945	0.979	31.246	7.747	7.747	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.884	-0.948	30.500	-9.590	-9.590	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.035	0.015	27.176	-0.273	-0.273	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.020	0.018	27.384	-0.360	-0.360	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.009	0.013	29.272	-0.126	-0.126	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.035	-0.014	26.101	-0.030	-0.030	0.000	0.000	0.000	0.000
178	A	178	SER	0	0.004	-0.012	24.518	-0.405	-0.405	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.022	-0.010	25.192	-0.254	-0.254	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.896	0.943	27.566	10.045	10.045	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.010	0.027	22.152	-0.053	-0.053	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.030	-0.021	20.957	0.382	0.382	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.021	0.000	14.599	-0.454	-0.454	0.000	0.000	0.000	0.000
184	A	184	MET	0	0.003	0.017	18.203	0.398	0.398	0.000	0.000	0.000	0.000
185	A	185	ILE	0	0.011	0.005	12.944	-0.831	-0.831	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.002	-0.005	14.291	0.906	0.906	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.020	0.008	12.154	-1.285	-1.285	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.035	0.004	13.701	0.956	0.956	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.021	-0.022	15.256	1.117	1.117	0.000	0.000	0.000	0.000
190	A	190	SER	0	0.045	0.018	16.299	-0.466	-0.466	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.026	-0.014	16.907	0.070	0.070	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.031	0.017	20.110	0.322	0.322	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.045	-0.014	22.847	0.433	0.433	0.000	0.000	0.000	0.000
194	A	194	TYR	0	0.068	0.055	25.054	-0.233	-0.233	0.000	0.000	0.000	0.000
195	A	195	PRO	0	-0.010	0.001	27.121	0.019	0.019	0.000	0.000	0.000	0.000
196	A	196	ALA	0	-0.021	-0.038	21.952	-0.185	-0.185	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.041	0.035	22.206	-0.545	-0.545	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.825	-0.951	24.105	-10.351	-10.351	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.014	-0.003	24.065	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	200	PRO	0	0.040	0.018	19.970	-0.061	-0.061	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.017	0.007	21.873	-0.087	-0.087	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.017	-0.014	24.366	0.156	0.156	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.012	-0.002	20.972	0.118	0.118	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.006	0.013	20.535	0.126	0.126	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.857	0.920	23.164	10.230	10.230	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.031	-0.021	26.291	0.542	0.542	0.000	0.000	0.000	0.000
207	A	207	GLY	0	-0.048	-0.011	25.134	0.134	0.134	0.000	0.000	0.000	0.000
208	A	208	GLY	0	-0.011	0.008	22.490	-0.301	-0.301	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.912	0.943	16.774	15.875	15.875	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.026	0.016	16.175	0.272	0.272	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.009	0.003	10.099	-0.849	-0.849	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.005	0.006	11.281	0.764	0.764	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.003	0.005	8.335	-1.886	-1.886	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.027	-0.035	9.794	1.970	1.970	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.007	0.021	9.156	-0.862	-0.862	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.023	0.005	10.729	1.391	1.391	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.953	-0.963	12.470	-15.415	-15.415	0.000	0.000	0.000	0.000
218	A	218	THR	0	-0.036	-0.045	14.061	0.647	0.647	0.000	0.000	0.000	0.000
219	A	219	PRO	0	-0.010	-0.009	16.442	-0.254	-0.254	0.000	0.000	0.000	0.000
220	A	220	PHE	0	-0.001	-0.005	17.570	0.382	0.382	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.770	-0.864	13.163	-18.678	-18.678	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.895	-0.941	14.188	-16.402	-16.402	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.081	-0.036	16.575	0.266	0.266	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.050	-0.013	13.122	0.179	0.179	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.055	-0.033	12.880	0.156	0.156	0.000	0.000	0.000	0.000
226	A	226	LEU	0	0.018	0.013	7.518	-1.223	-1.223	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.787	0.892	9.021	21.136	21.136	0.000	0.000	0.000	0.000
229	A	229	ASN	0	0.000	-0.004	5.761	2.702	2.702	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.815	-0.899	6.854	-20.906	-20.906	0.000	0.000	0.000	0.000
232	A	232	VAL	0	0.026	-0.006	9.010	-1.760	-1.760	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.015	0.003	11.465	-0.243	-0.243	0.000	0.000	0.000	0.000
235	A	235	PHE	0	0.003	-0.014	6.139	-3.160	-3.160	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.025	0.008	7.632	-1.380	-1.380	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.829	0.893	7.086	32.279	32.279	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.030	-0.006	7.275	-1.372	-1.372	0.000	0.000	0.000	0.000
240	A	240	MET	0	-0.009	-0.009	8.897	1.044	1.044	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.878	-0.914	8.083	-32.550	-32.550	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.940	-0.975	6.408	-45.596	-45.596	0.000	0.000	0.000	0.000
243	A	243	GLY	0	-0.024	-0.007	9.146	1.605	1.605	0.000	0.000	0.000	0.000
244	A	244	GLY	-1	-0.883	-0.936	12.751	-20.783	-20.783	0.000	0.000	0.000	0.000

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