FMO DATABASE

FMODB ID: LG3Q9

Calculation Name: 5T5Q-A-Xray547

Preferred Name:

Target Type:

Ligand Name: nicotinamide-adenine-dinucleotide | sulfate ion | (4s)-2-methyl-2,4-pentanediol

Ligand 3-letter code: NAD | SO4 | MPD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5T5Q

Chain ID: A

ChEMBL ID:

UniProt ID: Q2YL80

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	245
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2930599.348121
FMO2-HF: Nuclear repulsion	2838146.487027
FMO2-HF: Total energy	-92452.861094
FMO2-MP2: Total energy	-92718.878909

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.
-105.133	-97.577	5.263	-4.056	-8.761	-0.037

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 : 0.811 / q_NPA : 0.902

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	PHE	0	0.019	0.002	2.615	-12.193	-7.755	4.633	-3.092	-5.979	-0.031
4	A	4	GLU	-1	-0.919	-0.951	4.850	-29.090	-29.016	-0.001	-0.005	-0.068	0.000
219	A	219	VAL	0	0.017	0.007	5.815	-2.308	-2.144	-0.001	-0.004	-0.158	0.000
222	A	222	PHE	0	0.009	-0.005	2.559	-1.767	-0.482	0.314	-0.283	-1.315	-0.001
223	A	223	LEU	0	-0.001	0.014	4.328	0.869	0.937	0.000	-0.011	-0.057	0.000
225	A	225	SER	0	-0.062	-0.036	3.219	-2.205	-1.211	0.066	-0.508	-0.552	-0.004
226	A	226	PRO	0	0.074	0.016	5.396	1.391	1.448	-0.001	-0.002	-0.054	0.000
227	A	227	ALA	0	-0.021	0.001	2.687	1.628	2.040	0.254	-0.149	-0.517	-0.001
228	A	228	ALA	0	-0.019	0.005	4.736	1.888	1.952	-0.001	-0.002	-0.061	0.000
5	A	5	PHE	0	-0.036	-0.031	6.627	0.823	0.823	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.783	-0.888	10.463	-25.617	-25.617	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.071	-0.033	13.621	1.264	1.264	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.814	0.906	10.244	21.669	21.669	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.009	-0.008	14.730	-0.734	-0.734	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.012	0.003	13.344	-0.041	-0.041	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.013	0.008	15.926	0.737	0.737	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.031	-0.011	15.698	-0.489	-0.489	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.028	0.009	18.881	0.393	0.393	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.013	-0.001	20.703	-0.417	-0.417	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.021	-0.017	19.536	-0.520	-0.520	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.048	0.039	20.100	-0.907	-0.907	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.026	0.023	21.740	0.112	0.112	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.017	-0.019	19.169	-0.653	-0.653	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.001	-0.012	15.120	-0.911	-0.911	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.030	0.025	15.312	-1.167	-1.167	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.883	0.936	16.151	13.758	13.758	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.077	0.035	12.048	-0.936	-0.936	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.036	-0.024	11.439	-2.497	-2.497	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.025	0.014	11.875	-1.301	-1.301	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.887	-0.958	12.436	-21.563	-21.563	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.040	-0.007	5.376	-1.730	-1.730	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.023	-0.004	8.778	-2.901	-2.901	0.000	0.000	0.000	0.000
28	A	28	HIS	0	0.043	0.025	10.452	0.479	0.479	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.001	0.002	9.910	0.788	0.788	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.087	-0.060	7.120	-3.691	-3.691	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.030	0.016	9.219	0.314	0.314	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.033	-0.009	12.156	1.647	1.647	0.000	0.000	0.000	0.000
33	A	33	ASN	0	0.017	0.016	13.844	0.542	0.542	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.044	-0.026	14.542	-0.662	-0.662	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.006	0.006	18.241	0.857	0.857	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.008	0.001	17.893	-0.301	-0.301	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.032	0.004	21.532	0.557	0.557	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.785	-0.898	23.498	-12.996	-12.996	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.020	0.017	25.993	0.423	0.423	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.892	-0.954	28.022	-10.427	-10.427	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.886	0.918	27.925	9.710	9.710	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.919	-0.944	28.874	-9.748	-9.748	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.014	-0.002	27.169	-0.224	-0.224	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.027	-0.016	22.504	-0.557	-0.557	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.781	-0.869	24.416	-11.615	-11.615	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.010	0.002	26.080	-0.201	-0.201	0.000	0.000	0.000	0.000
47	A	47	PHE	0	-0.049	-0.012	16.851	-0.262	-0.262	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.030	0.014	21.321	-0.662	-0.662	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.019	-0.009	22.181	-0.326	-0.326	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.109	-0.069	20.906	-0.319	-0.319	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.006	0.001	15.976	-0.637	-0.637	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.004	0.010	18.498	-0.694	-0.694	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.046	-0.021	19.253	-0.463	-0.463	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.038	0.016	21.171	-0.166	-0.166	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.841	-0.919	21.509	-14.333	-14.333	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.844	0.926	14.809	19.257	19.257	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.010	0.004	19.200	-0.528	-0.528	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.012	0.003	21.502	0.796	0.796	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.040	-0.037	22.968	-0.534	-0.534	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.006	0.001	25.372	0.483	0.483	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.869	0.936	27.218	9.383	9.383	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.006	-0.012	27.610	0.244	0.244	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.887	-0.918	29.053	-9.876	-9.876	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.001	-0.005	27.110	-0.029	-0.029	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.060	-0.043	28.746	0.064	0.064	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.012	-0.003	31.686	0.359	0.359	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.012	-0.011	31.207	-0.291	-0.291	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.797	-0.885	31.769	-8.586	-8.586	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.803	-0.921	30.512	-9.573	-9.573	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.024	0.014	27.562	-0.405	-0.405	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.844	-0.901	27.901	-9.236	-9.236	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.820	0.900	29.959	8.823	8.823	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.021	-0.021	24.331	-0.261	-0.261	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.032	-0.020	24.467	-0.398	-0.398	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.004	0.003	26.299	-0.123	-0.123	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.045	0.025	25.953	-0.083	-0.083	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.010	-0.017	22.363	-0.260	-0.260	0.000	0.000	0.000	0.000
78	A	78	MET	0	-0.051	-0.013	23.900	-0.402	-0.402	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.970	-0.979	26.130	-9.895	-9.895	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.792	0.888	24.269	12.594	12.594	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.041	-0.029	20.790	-0.306	-0.306	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.008	0.016	21.980	-0.370	-0.370	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.004	-0.013	21.762	0.215	0.215	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.065	-0.034	17.755	-0.427	-0.427	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.785	-0.856	13.676	-17.103	-17.103	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.049	0.001	10.429	-0.557	-0.557	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.006	0.009	14.329	0.631	0.631	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.008	-0.003	13.699	-0.168	-0.168	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.010	0.003	16.734	0.361	0.361	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.009	-0.020	17.643	-0.262	-0.262	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.053	-0.006	19.705	0.193	0.193	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.011	-0.002	23.395	0.051	0.051	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.053	-0.016	25.476	-0.042	-0.042	0.000	0.000	0.000	0.000
94	A	94	TYR	0	0.003	-0.006	26.535	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	95	GLN	0	0.008	-0.009	28.574	0.043	0.043	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.005	0.006	32.200	-0.040	-0.040	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.858	0.929	34.059	8.129	8.129	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.045	0.021	37.002	-0.122	-0.122	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.013	-0.001	38.150	0.101	0.101	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.002	0.001	39.831	0.093	0.093	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.878	-0.942	41.665	-7.487	-7.487	0.000	0.000	0.000	0.000
102	A	102	MET	0	-0.119	-0.040	35.590	-0.077	-0.077	0.000	0.000	0.000	0.000
103	A	103	SER	0	0.019	-0.009	40.877	0.143	0.143	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.864	-0.945	40.549	-7.336	-7.336	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.006	-0.004	40.113	-0.170	-0.170	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.789	-0.857	37.430	-8.299	-8.299	0.000	0.000	0.000	0.000
107	A	107	TRP	0	0.010	-0.005	35.025	-0.424	-0.424	0.000	0.000	0.000	0.000
108	A	108	HIS	0	0.045	0.016	35.211	-0.435	-0.435	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.967	0.997	33.203	9.024	9.024	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.030	-0.021	30.604	-0.373	-0.373	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.013	-0.016	30.581	-0.395	-0.395	0.000	0.000	0.000	0.000
112	A	112	SER	0	0.002	0.011	30.706	-0.286	-0.286	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.047	-0.028	27.941	-0.232	-0.232	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.040	-0.020	26.380	-0.528	-0.528	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.018	-0.011	25.900	-0.383	-0.383	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.839	-0.916	27.727	-9.339	-9.339	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.065	0.026	27.945	-0.037	-0.037	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.042	-0.021	22.309	-0.325	-0.325	0.000	0.000	0.000	0.000
119	A	119	PHE	0	0.030	0.012	24.622	-0.206	-0.206	0.000	0.000	0.000	0.000
120	A	120	TYR	0	-0.017	-0.013	27.095	0.056	0.056	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.034	0.011	21.635	0.060	0.060	0.000	0.000	0.000	0.000
122	A	122	CYS	0	-0.035	-0.020	21.990	-0.329	-0.329	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.938	0.978	23.602	9.659	9.659	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.764	0.851	26.762	9.736	9.736	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.052	0.024	21.767	0.093	0.093	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.021	-0.004	23.319	-0.139	-0.139	0.000	0.000	0.000	0.000
127	A	127	PRO	0	-0.039	-0.028	24.163	-0.137	-0.137	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.043	0.025	23.690	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.064	-0.009	17.943	-0.497	-0.497	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.928	0.958	17.483	16.017	16.017	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.915	-0.949	17.866	-12.955	-12.955	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.908	-0.947	12.448	-17.949	-17.949	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.013	0.009	12.537	-1.311	-1.311	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.076	-0.053	11.236	-0.735	-0.735	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.007	0.013	13.376	-0.025	-0.025	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.026	-0.018	10.837	-0.410	-0.410	0.000	0.000	0.000	0.000
137	A	137	THR	0	0.014	-0.001	14.257	0.078	0.078	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.029	0.017	16.103	-0.860	-0.860	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.040	0.019	18.169	1.022	1.022	0.000	0.000	0.000	0.000
140	A	140	SER	0	0.007	-0.013	20.155	0.052	0.052	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.049	0.039	20.978	0.390	0.390	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.028	-0.025	22.316	0.474	0.474	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.027	-0.015	23.437	0.475	0.475	0.000	0.000	0.000	0.000
144	A	144	TYR	0	-0.012	0.001	19.532	0.242	0.242	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.936	0.974	24.891	11.766	11.766	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.018	0.032	27.143	0.407	0.407	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.040	-0.029	29.432	-0.179	-0.179	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.006	-0.004	29.455	0.135	0.135	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.002	0.001	32.993	0.295	0.295	0.000	0.000	0.000	0.000
150	A	150	ASN	0	0.022	-0.010	30.434	-0.100	-0.100	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.057	0.031	31.417	-0.267	-0.267	0.000	0.000	0.000	0.000
152	A	152	HIS	0	0.048	0.022	32.533	-0.279	-0.279	0.000	0.000	0.000	0.000
153	A	153	TYR	0	-0.009	-0.006	23.906	-0.291	-0.291	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.030	0.010	27.863	-0.348	-0.348	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.025	0.020	27.975	-0.226	-0.226	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.030	-0.018	27.452	-0.259	-0.259	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.848	0.922	22.102	12.781	12.781	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.058	0.024	23.454	-0.422	-0.422	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.015	-0.010	25.120	-0.084	-0.084	0.000	0.000	0.000	0.000
160	A	160	MET	0	-0.015	0.002	20.816	-0.232	-0.232	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.012	0.030	20.193	-0.331	-0.331	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.021	-0.015	21.529	-0.026	-0.026	0.000	0.000	0.000	0.000
163	A	163	MET	0	-0.017	-0.004	23.162	0.119	0.119	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.022	-0.008	17.029	-0.214	-0.214	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.934	0.958	19.636	12.444	12.444	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.027	0.001	21.234	0.139	0.139	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.065	0.018	21.173	0.041	0.041	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.036	0.004	18.138	-0.164	-0.164	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.927	0.948	19.492	11.060	11.060	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.956	-0.969	22.611	-10.002	-10.002	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.027	-0.014	20.106	0.163	0.163	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.013	0.047	18.814	-0.376	-0.376	0.000	0.000	0.000	0.000
173	A	173	PRO	0	-0.028	-0.038	18.671	0.535	0.535	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.877	0.949	17.543	11.766	11.766	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.023	-0.030	16.213	-0.402	-0.402	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.840	0.934	8.795	21.752	21.752	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.010	0.002	14.791	-0.242	-0.242	0.000	0.000	0.000	0.000
178	A	178	ASN	0	-0.007	-0.026	11.605	0.712	0.712	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.056	0.035	14.301	0.511	0.511	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.011	-0.005	11.535	-0.821	-0.821	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.035	-0.022	14.505	1.219	1.219	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.011	0.002	16.395	-0.371	-0.371	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.041	0.012	17.551	0.985	0.985	0.000	0.000	0.000	0.000
184	A	184	ILE	0	-0.035	-0.017	19.780	0.345	0.345	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.032	-0.013	16.224	-0.624	-0.624	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.821	-0.905	17.972	-16.116	-16.116	0.000	0.000	0.000	0.000
187	A	187	THR	0	0.005	-0.003	18.985	-0.532	-0.532	0.000	0.000	0.000	0.000
188	A	188	PRO	0	-0.045	-0.027	18.312	0.544	0.544	0.000	0.000	0.000	0.000
189	A	189	MET	0	-0.024	0.010	21.605	0.501	0.501	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.015	-0.011	23.948	0.649	0.649	0.000	0.000	0.000	0.000
191	A	191	SER	0	0.037	0.026	24.727	-0.412	-0.412	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.796	-0.872	26.263	-9.595	-9.595	0.000	0.000	0.000	0.000
193	A	193	LEU	0	0.022	-0.005	22.914	0.260	0.260	0.000	0.000	0.000	0.000
194	A	194	LEU	0	0.032	0.024	26.795	-0.019	-0.019	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.805	0.897	30.055	9.611	9.611	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.034	-0.032	27.029	-0.075	-0.075	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.861	0.933	26.826	11.151	11.151	0.000	0.000	0.000	0.000
198	A	198	MET	0	0.037	0.030	24.939	-0.445	-0.445	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.822	-0.914	27.360	-10.562	-10.562	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.780	-0.865	29.107	-10.479	-10.479	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.046	-0.038	23.701	-0.207	-0.207	0.000	0.000	0.000	0.000
202	A	202	MET	0	-0.023	0.010	22.379	-0.693	-0.693	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.021	-0.003	25.196	-0.200	-0.200	0.000	0.000	0.000	0.000
204	A	204	GLN	0	-0.055	-0.057	26.323	-0.491	-0.491	0.000	0.000	0.000	0.000
205	A	205	THR	0	-0.016	-0.009	19.989	-0.314	-0.314	0.000	0.000	0.000	0.000
206	A	206	PRO	0	-0.017	0.000	20.003	0.027	0.027	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.006	-0.006	14.534	0.039	0.039	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.781	0.887	18.713	12.393	12.393	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.814	0.867	12.461	21.712	21.712	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.009	0.007	19.278	0.048	0.048	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.025	0.027	15.280	-0.887	-0.887	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.880	0.906	12.288	19.485	19.485	0.000	0.000	0.000	0.000
213	A	213	PRO	0	0.037	0.006	13.206	-1.109	-1.109	0.000	0.000	0.000	0.000
214	A	214	SER	0	0.049	0.018	9.149	0.006	0.006	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.771	-0.835	8.689	-27.368	-27.368	0.000	0.000	0.000	0.000
216	A	216	ILE	0	0.005	0.009	9.670	-1.081	-1.081	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.037	0.025	9.813	-0.473	-0.473	0.000	0.000	0.000	0.000
218	A	218	SER	0	-0.055	-0.035	5.089	-1.810	-1.810	0.000	0.000	0.000	0.000
220	A	220	ILE	0	0.026	0.008	7.784	0.809	0.809	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.032	0.019	5.646	1.147	1.147	0.000	0.000	0.000	0.000
224	A	224	CYS	0	-0.025	0.006	7.417	2.634	2.634	0.000	0.000	0.000	0.000
229	A	229	SER	0	0.000	-0.007	6.930	2.424	2.424	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.031	-0.017	9.751	1.456	1.456	0.000	0.000	0.000	0.000
231	A	231	VAL	0	-0.019	0.000	9.128	0.692	0.692	0.000	0.000	0.000	0.000
232	A	232	THR	0	0.063	0.012	11.631	-0.666	-0.666	0.000	0.000	0.000	0.000
233	A	233	GLY	0	-0.061	-0.023	14.525	0.619	0.619	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.873	-0.928	12.928	-15.680	-15.680	0.000	0.000	0.000	0.000
235	A	235	THR	0	-0.102	-0.070	14.840	-0.063	-0.063	0.000	0.000	0.000	0.000
236	A	236	ILE	0	0.039	0.032	9.614	0.360	0.360	0.000	0.000	0.000	0.000
237	A	237	GLN	0	0.047	0.028	13.768	-0.067	-0.067	0.000	0.000	0.000	0.000
238	A	238	VAL	0	-0.019	-0.010	11.523	-0.932	-0.932	0.000	0.000	0.000	0.000
239	A	239	ASN	0	0.024	-0.018	14.163	-0.130	-0.130	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.029	0.014	16.026	0.806	0.806	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.046	0.015	17.177	0.305	0.305	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.078	-0.041	19.273	0.724	0.724	0.000	0.000	0.000	0.000
243	A	243	TYR	0	-0.005	-0.020	21.189	0.779	0.779	0.000	0.000	0.000	0.000
244	A	244	MET	0	-0.034	-0.001	19.982	-0.995	-0.995	0.000	0.000	0.000	0.000
245	A	245	ALA	-1	-0.904	-0.939	20.071	-13.210	-13.210	0.000	0.000	0.000	0.000

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