FMO DATABASE

FMODB ID: N8JYQ

Calculation Name: 5EJ2-A-Xray547

Preferred Name:

Target Type:

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

Ligand 3-letter code: NAD | PO4 | MPD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5EJ2

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

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	277
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3621410.859206
FMO2-HF: Nuclear repulsion	3517788.080005
FMO2-HF: Total energy	-103622.779201
FMO2-MP2: Total energy	-103926.003042

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:10:THR)

Summations of interaction energy for fragment #1(A:10:THR)

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.
-93.07	-90.047	0.201	-1.603	-1.623	-0.008

Interaction energy analysis for fragmet #1(A:10:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.841 / q_NPA : 0.904

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	12	ARG	1	0.862	0.902	3.131	18.924	21.125	0.042	-1.294	-0.950	-0.005
5	A	14	ALA	0	-0.032	-0.007	2.791	1.819	2.528	0.160	-0.299	-0.571	-0.003
6	A	15	GLY	0	-0.018	0.003	4.719	1.027	1.140	-0.001	-0.010	-0.102	0.000
4	A	13	VAL	0	-0.036	-0.019	5.653	5.300	5.300	0.000	0.000	0.000	0.000
7	A	16	LYS	1	0.784	0.893	7.658	34.996	34.996	0.000	0.000	0.000	0.000
8	A	17	VAL	0	0.025	0.014	10.190	-0.336	-0.336	0.000	0.000	0.000	0.000
9	A	18	ALA	0	0.008	-0.002	13.364	0.558	0.558	0.000	0.000	0.000	0.000
10	A	19	PHE	0	-0.029	-0.007	15.253	0.522	0.522	0.000	0.000	0.000	0.000
11	A	20	ILE	0	-0.004	0.003	16.411	0.033	0.033	0.000	0.000	0.000	0.000
12	A	21	SER	0	0.046	0.030	20.679	0.350	0.350	0.000	0.000	0.000	0.000
13	A	22	GLY	0	0.014	0.003	24.338	-0.136	-0.136	0.000	0.000	0.000	0.000
14	A	23	ALA	0	-0.009	-0.011	21.652	-0.188	-0.188	0.000	0.000	0.000	0.000
15	A	24	ALA	0	0.055	0.039	23.104	-0.363	-0.363	0.000	0.000	0.000	0.000
16	A	25	ARG	1	0.878	0.928	24.995	10.119	10.119	0.000	0.000	0.000	0.000
17	A	26	GLY	0	0.011	0.005	25.047	-0.131	-0.131	0.000	0.000	0.000	0.000
18	A	27	GLN	0	0.048	0.009	22.874	-0.756	-0.756	0.000	0.000	0.000	0.000
19	A	28	GLY	0	0.058	0.032	21.238	-0.733	-0.733	0.000	0.000	0.000	0.000
20	A	29	ARG	1	0.828	0.932	20.201	12.046	12.046	0.000	0.000	0.000	0.000
21	A	30	SER	0	-0.002	-0.015	18.816	-0.885	-0.885	0.000	0.000	0.000	0.000
22	A	31	HIS	0	0.005	0.005	16.988	-1.830	-1.830	0.000	0.000	0.000	0.000
23	A	32	ALA	0	0.023	0.012	15.368	-1.435	-1.435	0.000	0.000	0.000	0.000
24	A	33	VAL	0	0.056	0.032	14.417	-1.493	-1.493	0.000	0.000	0.000	0.000
25	A	34	ARG	1	0.756	0.870	9.977	24.812	24.812	0.000	0.000	0.000	0.000
26	A	35	LEU	0	-0.006	-0.027	11.028	-2.553	-2.553	0.000	0.000	0.000	0.000
27	A	36	ALA	0	0.038	0.034	9.686	-2.947	-2.947	0.000	0.000	0.000	0.000
28	A	37	GLN	0	0.030	0.017	8.729	-3.161	-3.161	0.000	0.000	0.000	0.000
29	A	38	GLU	-1	-0.841	-0.911	6.642	-44.996	-44.996	0.000	0.000	0.000	0.000
30	A	39	GLY	0	0.017	-0.012	5.305	-7.043	-7.043	0.000	0.000	0.000	0.000
31	A	40	ALA	0	-0.019	-0.003	6.369	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	41	ASP	-1	-0.765	-0.867	9.402	-23.576	-23.576	0.000	0.000	0.000	0.000
33	A	42	ILE	0	-0.027	-0.026	12.484	0.533	0.533	0.000	0.000	0.000	0.000
34	A	43	ILE	0	0.006	0.009	15.751	0.853	0.853	0.000	0.000	0.000	0.000
35	A	44	ALA	0	0.005	-0.002	19.371	-0.115	-0.115	0.000	0.000	0.000	0.000
36	A	45	ILE	0	0.006	0.005	21.500	0.471	0.471	0.000	0.000	0.000	0.000
37	A	46	ASP	-1	-0.811	-0.930	25.254	-11.281	-11.281	0.000	0.000	0.000	0.000
38	A	47	ILE	0	0.026	0.022	28.133	0.102	0.102	0.000	0.000	0.000	0.000
39	A	48	CYS	0	-0.108	-0.047	29.598	0.073	0.073	0.000	0.000	0.000	0.000
40	A	49	GLY	0	0.048	0.024	32.132	0.206	0.206	0.000	0.000	0.000	0.000
41	A	50	PRO	0	-0.024	-0.014	35.854	-0.134	-0.134	0.000	0.000	0.000	0.000
42	A	51	ILE	0	-0.006	-0.006	34.269	-0.042	-0.042	0.000	0.000	0.000	0.000
43	A	52	GLU	-1	-0.862	-0.937	38.939	-7.080	-7.080	0.000	0.000	0.000	0.000
44	A	53	ASN	0	-0.064	-0.032	41.343	0.053	0.053	0.000	0.000	0.000	0.000
45	A	54	LEU	0	-0.011	0.005	35.942	-0.037	-0.037	0.000	0.000	0.000	0.000
46	A	55	ALA	0	-0.021	-0.007	39.490	0.136	0.136	0.000	0.000	0.000	0.000
47	A	56	TYR	0	0.031	0.027	33.717	0.029	0.029	0.000	0.000	0.000	0.000
48	A	57	PRO	0	0.061	0.024	36.048	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	58	HIS	0	0.009	0.004	34.908	-0.053	-0.053	0.000	0.000	0.000	0.000
50	A	59	SER	0	-0.009	-0.005	29.873	0.018	0.018	0.000	0.000	0.000	0.000
51	A	60	THR	0	-0.025	-0.016	31.199	0.191	0.191	0.000	0.000	0.000	0.000
52	A	61	PRO	0	0.056	0.009	30.260	-0.373	-0.373	0.000	0.000	0.000	0.000
53	A	62	GLU	-1	-0.839	-0.900	28.697	-9.971	-9.971	0.000	0.000	0.000	0.000
54	A	63	ASP	-1	-0.852	-0.923	27.259	-11.209	-11.209	0.000	0.000	0.000	0.000
55	A	64	LEU	0	-0.013	-0.019	23.867	-0.549	-0.549	0.000	0.000	0.000	0.000
56	A	65	ALA	0	-0.026	-0.003	23.791	-0.546	-0.546	0.000	0.000	0.000	0.000
57	A	66	GLU	-1	-0.853	-0.929	23.072	-13.430	-13.430	0.000	0.000	0.000	0.000
58	A	67	THR	0	-0.072	-0.056	19.860	-0.630	-0.630	0.000	0.000	0.000	0.000
59	A	68	ALA	0	-0.020	-0.012	19.072	-0.907	-0.907	0.000	0.000	0.000	0.000
60	A	69	ASP	-1	-0.851	-0.919	18.656	-14.029	-14.029	0.000	0.000	0.000	0.000
61	A	70	LEU	0	0.007	0.000	17.675	-0.891	-0.891	0.000	0.000	0.000	0.000
62	A	71	VAL	0	-0.051	-0.028	13.700	-1.263	-1.263	0.000	0.000	0.000	0.000
63	A	72	LYS	1	0.865	0.926	13.650	12.941	12.941	0.000	0.000	0.000	0.000
64	A	73	ASP	-1	-0.897	-0.942	14.362	-16.829	-16.829	0.000	0.000	0.000	0.000
65	A	74	LEU	0	-0.137	-0.071	10.185	-0.985	-0.985	0.000	0.000	0.000	0.000
66	A	75	ASP	-1	-0.963	-0.970	9.431	-26.357	-26.357	0.000	0.000	0.000	0.000
67	A	76	ARG	1	0.761	0.894	7.592	26.708	26.708	0.000	0.000	0.000	0.000
68	A	77	ARG	1	0.866	0.933	11.713	19.765	19.765	0.000	0.000	0.000	0.000
69	A	78	ILE	0	-0.005	-0.006	14.874	-0.584	-0.584	0.000	0.000	0.000	0.000
70	A	79	VAL	0	-0.028	0.002	17.677	0.715	0.715	0.000	0.000	0.000	0.000
71	A	80	THR	0	-0.003	-0.006	21.049	-0.191	-0.191	0.000	0.000	0.000	0.000
72	A	81	ALA	0	0.009	-0.001	23.849	0.350	0.350	0.000	0.000	0.000	0.000
73	A	82	GLN	0	0.016	0.001	27.240	-0.233	-0.233	0.000	0.000	0.000	0.000
74	A	83	VAL	0	-0.004	-0.012	28.715	0.286	0.286	0.000	0.000	0.000	0.000
75	A	84	ASP	-1	-0.780	-0.868	30.664	-9.260	-9.260	0.000	0.000	0.000	0.000
76	A	85	VAL	0	0.005	0.005	28.906	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	86	ARG	1	0.870	0.911	31.615	8.485	8.485	0.000	0.000	0.000	0.000
78	A	87	ASP	-1	-0.875	-0.928	34.499	-8.638	-8.638	0.000	0.000	0.000	0.000
79	A	88	PHE	0	0.033	-0.005	30.365	-0.322	-0.322	0.000	0.000	0.000	0.000
80	A	89	GLU	-1	-0.861	-0.939	32.154	-9.366	-9.366	0.000	0.000	0.000	0.000
81	A	90	ALA	0	-0.008	-0.001	32.696	-0.245	-0.245	0.000	0.000	0.000	0.000
82	A	91	LEU	0	-0.029	-0.015	27.370	-0.384	-0.384	0.000	0.000	0.000	0.000
83	A	92	LYS	1	0.861	0.912	27.939	9.717	9.717	0.000	0.000	0.000	0.000
84	A	93	SER	0	-0.014	0.003	28.093	-0.434	-0.434	0.000	0.000	0.000	0.000
85	A	94	ALA	0	0.016	0.004	26.674	-0.265	-0.265	0.000	0.000	0.000	0.000
86	A	95	VAL	0	-0.015	-0.010	22.773	-0.557	-0.557	0.000	0.000	0.000	0.000
87	A	96	ASP	-1	-0.837	-0.901	23.500	-11.743	-11.743	0.000	0.000	0.000	0.000
88	A	97	SER	0	-0.014	0.000	24.645	-0.454	-0.454	0.000	0.000	0.000	0.000
89	A	98	GLY	0	0.016	0.001	21.936	-0.312	-0.312	0.000	0.000	0.000	0.000
90	A	99	VAL	0	-0.023	-0.031	19.685	-0.744	-0.744	0.000	0.000	0.000	0.000
91	A	100	GLU	-1	-0.954	-0.963	20.373	-12.741	-12.741	0.000	0.000	0.000	0.000
92	A	101	GLN	0	-0.047	-0.012	20.053	-0.350	-0.350	0.000	0.000	0.000	0.000
93	A	102	LEU	0	-0.026	-0.025	15.692	-0.663	-0.663	0.000	0.000	0.000	0.000
94	A	103	GLY	0	0.008	0.018	16.032	-1.181	-1.181	0.000	0.000	0.000	0.000
95	A	104	ARG	1	0.743	0.828	11.275	24.415	24.415	0.000	0.000	0.000	0.000
96	A	105	LEU	0	0.015	0.005	16.544	0.216	0.216	0.000	0.000	0.000	0.000
97	A	106	ASP	-1	-0.787	-0.855	13.276	-22.301	-22.301	0.000	0.000	0.000	0.000
98	A	107	ILE	0	0.003	0.005	11.255	0.109	0.109	0.000	0.000	0.000	0.000
99	A	108	ILE	0	-0.011	0.005	15.855	0.548	0.548	0.000	0.000	0.000	0.000
100	A	109	VAL	0	0.010	0.002	17.518	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	110	ALA	0	0.023	0.010	20.484	0.362	0.362	0.000	0.000	0.000	0.000
102	A	111	ASN	0	-0.042	-0.039	23.121	0.063	0.063	0.000	0.000	0.000	0.000
103	A	112	ALA	0	-0.026	0.007	25.007	0.277	0.277	0.000	0.000	0.000	0.000
104	A	113	GLY	0	0.007	-0.003	28.075	0.095	0.095	0.000	0.000	0.000	0.000
105	A	114	VAL	0	-0.031	-0.022	31.210	-0.046	-0.046	0.000	0.000	0.000	0.000
106	A	115	GLY	0	0.067	0.029	34.494	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	116	THR	0	0.043	0.007	37.033	0.056	0.056	0.000	0.000	0.000	0.000
108	A	117	ASP	-1	-0.830	-0.922	40.594	-6.912	-6.912	0.000	0.000	0.000	0.000
109	A	118	GLY	0	0.002	0.002	43.681	-0.105	-0.105	0.000	0.000	0.000	0.000
110	A	119	ARG	1	0.839	0.923	44.961	6.556	6.556	0.000	0.000	0.000	0.000
111	A	120	LYS	1	0.882	0.921	46.963	6.426	6.426	0.000	0.000	0.000	0.000
112	A	121	LEU	0	0.090	0.044	45.096	0.055	0.055	0.000	0.000	0.000	0.000
113	A	122	HIS	0	0.029	0.010	48.050	-0.093	-0.093	0.000	0.000	0.000	0.000
114	A	123	LYS	1	0.927	0.962	50.820	5.978	5.978	0.000	0.000	0.000	0.000
115	A	124	ILE	0	-0.012	0.020	44.678	0.048	0.048	0.000	0.000	0.000	0.000
116	A	125	ARG	1	0.888	0.941	47.677	6.797	6.797	0.000	0.000	0.000	0.000
117	A	126	ASP	-1	-0.873	-0.934	47.524	-6.743	-6.743	0.000	0.000	0.000	0.000
118	A	127	ASN	0	0.068	0.019	45.862	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	128	VAL	0	-0.024	0.008	43.787	-0.156	-0.156	0.000	0.000	0.000	0.000
120	A	129	TRP	0	0.015	-0.006	42.738	-0.265	-0.265	0.000	0.000	0.000	0.000
121	A	130	GLN	0	-0.036	-0.027	41.675	-0.065	-0.065	0.000	0.000	0.000	0.000
122	A	131	ASP	-1	-0.845	-0.935	40.494	-7.794	-7.794	0.000	0.000	0.000	0.000
123	A	132	MET	0	-0.107	-0.029	37.537	-0.387	-0.387	0.000	0.000	0.000	0.000
124	A	133	ILE	0	-0.010	-0.007	37.047	-0.326	-0.326	0.000	0.000	0.000	0.000
125	A	134	ASP	-1	-0.833	-0.916	36.715	-8.250	-8.250	0.000	0.000	0.000	0.000
126	A	135	ILE	0	-0.018	-0.008	32.998	-0.264	-0.264	0.000	0.000	0.000	0.000
127	A	136	ASN	0	-0.017	-0.014	32.515	-0.461	-0.461	0.000	0.000	0.000	0.000
128	A	137	LEU	0	-0.045	-0.007	32.585	-0.215	-0.215	0.000	0.000	0.000	0.000
129	A	138	THR	0	0.015	0.003	32.951	-0.268	-0.268	0.000	0.000	0.000	0.000
130	A	139	GLY	0	0.059	0.035	32.198	-0.168	-0.168	0.000	0.000	0.000	0.000
131	A	140	VAL	0	-0.018	0.003	27.662	-0.463	-0.463	0.000	0.000	0.000	0.000
132	A	141	TRP	0	0.022	-0.001	28.500	-0.349	-0.349	0.000	0.000	0.000	0.000
133	A	142	HIS	0	-0.060	-0.038	29.860	-0.088	-0.088	0.000	0.000	0.000	0.000
134	A	143	THR	0	-0.009	-0.016	24.458	-0.271	-0.271	0.000	0.000	0.000	0.000
135	A	144	VAL	0	-0.006	0.000	24.948	-0.479	-0.479	0.000	0.000	0.000	0.000
136	A	145	LYS	1	0.855	0.954	26.050	9.087	9.087	0.000	0.000	0.000	0.000
137	A	146	ALA	0	-0.002	0.009	26.851	0.074	0.074	0.000	0.000	0.000	0.000
138	A	147	GLY	0	0.049	0.018	23.048	-0.222	-0.222	0.000	0.000	0.000	0.000
139	A	148	VAL	0	0.032	-0.001	22.962	-0.360	-0.360	0.000	0.000	0.000	0.000
140	A	149	PRO	0	-0.004	0.000	23.641	-0.283	-0.283	0.000	0.000	0.000	0.000
141	A	150	HIS	1	0.874	0.949	21.149	12.901	12.901	0.000	0.000	0.000	0.000
142	A	151	VAL	0	-0.003	0.018	18.108	-0.481	-0.481	0.000	0.000	0.000	0.000
143	A	152	LEU	0	-0.034	-0.021	20.308	-0.286	-0.286	0.000	0.000	0.000	0.000
144	A	153	SER	0	-0.057	-0.048	23.007	-0.145	-0.145	0.000	0.000	0.000	0.000
145	A	154	GLY	0	0.003	0.014	19.141	-0.063	-0.063	0.000	0.000	0.000	0.000
146	A	155	GLY	0	-0.010	-0.006	19.086	-0.503	-0.503	0.000	0.000	0.000	0.000
147	A	156	ARG	1	0.888	0.940	14.287	18.409	18.409	0.000	0.000	0.000	0.000
148	A	157	GLY	0	0.022	0.036	15.657	-0.917	-0.917	0.000	0.000	0.000	0.000
149	A	158	GLY	0	0.001	-0.017	15.388	-0.338	-0.338	0.000	0.000	0.000	0.000
150	A	159	SER	0	-0.120	-0.069	15.451	0.687	0.687	0.000	0.000	0.000	0.000
151	A	160	ILE	0	0.040	0.021	17.133	-0.118	-0.118	0.000	0.000	0.000	0.000
152	A	161	VAL	0	-0.014	-0.003	18.222	0.269	0.269	0.000	0.000	0.000	0.000
153	A	162	LEU	0	-0.011	-0.008	21.028	0.176	0.176	0.000	0.000	0.000	0.000
154	A	163	THR	0	0.010	0.000	24.262	-0.166	-0.166	0.000	0.000	0.000	0.000
155	A	164	SER	0	-0.004	-0.006	25.899	0.566	0.566	0.000	0.000	0.000	0.000
156	A	165	SER	0	0.043	0.009	29.050	0.077	0.077	0.000	0.000	0.000	0.000
157	A	166	VAL	0	0.046	0.027	30.701	0.060	0.060	0.000	0.000	0.000	0.000
158	A	167	GLY	0	0.023	-0.005	32.752	0.248	0.248	0.000	0.000	0.000	0.000
159	A	168	GLY	0	0.002	-0.007	32.711	0.190	0.190	0.000	0.000	0.000	0.000
160	A	169	ARG	1	0.860	0.925	33.168	8.727	8.727	0.000	0.000	0.000	0.000
161	A	170	LYS	1	0.845	0.924	35.073	8.760	8.760	0.000	0.000	0.000	0.000
162	A	171	ALA	0	0.024	0.010	37.829	-0.119	-0.119	0.000	0.000	0.000	0.000
163	A	172	TYR	0	0.105	0.048	36.207	0.134	0.134	0.000	0.000	0.000	0.000
164	A	173	PRO	0	-0.011	-0.015	41.476	0.055	0.055	0.000	0.000	0.000	0.000
165	A	174	ASN	0	-0.002	-0.009	43.842	0.038	0.038	0.000	0.000	0.000	0.000
166	A	175	THR	0	0.063	0.045	39.906	-0.072	-0.072	0.000	0.000	0.000	0.000
167	A	176	GLY	0	0.015	0.000	40.765	-0.164	-0.164	0.000	0.000	0.000	0.000
168	A	177	HIS	0	0.045	0.023	41.664	-0.048	-0.048	0.000	0.000	0.000	0.000
169	A	178	TYR	0	0.038	0.010	32.624	-0.196	-0.196	0.000	0.000	0.000	0.000
170	A	179	ILE	0	-0.064	-0.016	36.684	-0.230	-0.230	0.000	0.000	0.000	0.000
171	A	180	ALA	0	-0.002	0.009	37.431	-0.163	-0.163	0.000	0.000	0.000	0.000
172	A	181	ALA	0	0.033	0.017	35.782	-0.126	-0.126	0.000	0.000	0.000	0.000
173	A	182	LYS	1	0.884	0.948	29.894	10.296	10.296	0.000	0.000	0.000	0.000
174	A	183	HIS	0	-0.042	-0.022	32.806	-0.265	-0.265	0.000	0.000	0.000	0.000
175	A	184	GLY	0	0.018	0.015	34.339	-0.112	-0.112	0.000	0.000	0.000	0.000
176	A	185	VAL	0	-0.007	-0.003	28.694	-0.158	-0.158	0.000	0.000	0.000	0.000
177	A	186	ILE	0	-0.024	-0.015	29.410	-0.371	-0.371	0.000	0.000	0.000	0.000
178	A	187	GLY	0	-0.012	-0.002	31.055	-0.079	-0.079	0.000	0.000	0.000	0.000
179	A	188	LEU	0	-0.005	-0.004	29.872	-0.088	-0.088	0.000	0.000	0.000	0.000
180	A	189	MET	0	-0.042	0.005	25.601	-0.191	-0.191	0.000	0.000	0.000	0.000
181	A	190	ARG	1	0.954	0.966	27.479	9.727	9.727	0.000	0.000	0.000	0.000
182	A	191	ALA	0	0.004	0.016	29.871	-0.018	-0.018	0.000	0.000	0.000	0.000
183	A	192	PHE	0	0.069	0.015	26.332	-0.072	-0.072	0.000	0.000	0.000	0.000
184	A	193	ALA	0	-0.016	-0.009	25.339	-0.309	-0.309	0.000	0.000	0.000	0.000
185	A	194	VAL	0	-0.044	-0.020	26.377	-0.201	-0.201	0.000	0.000	0.000	0.000
186	A	195	GLU	-1	-0.957	-0.976	29.016	-9.934	-9.934	0.000	0.000	0.000	0.000
187	A	196	LEU	0	-0.026	-0.023	23.853	-0.104	-0.104	0.000	0.000	0.000	0.000
188	A	197	GLY	0	0.037	0.036	23.356	-0.472	-0.472	0.000	0.000	0.000	0.000
189	A	198	PRO	0	-0.058	-0.041	23.564	-0.436	-0.436	0.000	0.000	0.000	0.000
190	A	199	HIS	0	-0.018	0.001	23.243	-0.200	-0.200	0.000	0.000	0.000	0.000
191	A	200	MET	0	-0.012	-0.014	18.164	-0.505	-0.505	0.000	0.000	0.000	0.000
192	A	201	ILE	0	-0.030	0.000	18.419	-1.091	-1.091	0.000	0.000	0.000	0.000
193	A	202	ARG	1	0.826	0.920	13.176	21.211	21.211	0.000	0.000	0.000	0.000
194	A	203	VAL	0	0.008	-0.004	20.096	-0.205	-0.205	0.000	0.000	0.000	0.000
195	A	204	ASN	0	0.008	-0.013	19.665	0.849	0.849	0.000	0.000	0.000	0.000
196	A	205	ALA	0	-0.004	0.002	22.937	0.065	0.065	0.000	0.000	0.000	0.000
197	A	206	VAL	0	0.024	0.030	21.259	-0.081	-0.081	0.000	0.000	0.000	0.000
198	A	207	LEU	0	-0.042	-0.033	24.301	0.429	0.429	0.000	0.000	0.000	0.000
199	A	208	PRO	0	0.008	0.012	25.598	0.125	0.125	0.000	0.000	0.000	0.000
200	A	209	THR	0	-0.022	-0.003	27.999	0.491	0.491	0.000	0.000	0.000	0.000
201	A	210	GLN	0	-0.012	-0.023	30.349	-0.257	-0.257	0.000	0.000	0.000	0.000
202	A	211	VAL	0	0.018	0.009	26.143	-0.230	-0.230	0.000	0.000	0.000	0.000
203	A	212	SER	0	-0.015	-0.043	27.225	0.229	0.229	0.000	0.000	0.000	0.000
204	A	213	THR	0	-0.063	-0.030	27.282	-0.259	-0.259	0.000	0.000	0.000	0.000
205	A	214	THR	0	0.065	0.019	29.986	0.156	0.156	0.000	0.000	0.000	0.000
206	A	215	MET	0	-0.052	-0.014	31.287	0.279	0.279	0.000	0.000	0.000	0.000
207	A	216	VAL	0	-0.022	-0.010	32.859	0.241	0.241	0.000	0.000	0.000	0.000
208	A	217	MET	0	-0.041	-0.016	32.087	0.338	0.338	0.000	0.000	0.000	0.000
209	A	218	ASN	0	-0.028	-0.019	35.333	0.226	0.226	0.000	0.000	0.000	0.000
210	A	219	ASP	-1	-0.807	-0.902	38.657	-7.597	-7.597	0.000	0.000	0.000	0.000
211	A	220	GLN	0	-0.060	-0.019	41.132	0.035	0.035	0.000	0.000	0.000	0.000
212	A	221	THR	0	-0.012	-0.013	37.631	0.047	0.047	0.000	0.000	0.000	0.000
213	A	222	PHE	0	0.027	0.006	36.997	-0.016	-0.016	0.000	0.000	0.000	0.000
214	A	223	ARG	1	0.999	0.997	41.876	6.625	6.625	0.000	0.000	0.000	0.000
215	A	224	LEU	0	-0.090	-0.037	42.364	0.165	0.165	0.000	0.000	0.000	0.000
216	A	225	PHE	0	-0.037	-0.030	38.825	0.041	0.041	0.000	0.000	0.000	0.000
217	A	226	ARG	1	0.742	0.854	43.899	7.033	7.033	0.000	0.000	0.000	0.000
218	A	227	PRO	0	-0.008	-0.011	46.485	0.085	0.085	0.000	0.000	0.000	0.000
219	A	228	ASP	-1	-0.899	-0.918	48.930	-6.529	-6.529	0.000	0.000	0.000	0.000
220	A	229	LEU	0	-0.010	0.011	46.954	0.122	0.122	0.000	0.000	0.000	0.000
221	A	230	GLU	-1	-0.979	-0.986	49.848	-6.091	-6.091	0.000	0.000	0.000	0.000
222	A	231	ASN	0	-0.029	-0.027	45.855	-0.161	-0.161	0.000	0.000	0.000	0.000
223	A	232	PRO	0	-0.025	0.003	44.208	-0.024	-0.024	0.000	0.000	0.000	0.000
224	A	233	GLY	0	0.057	0.030	41.765	-0.114	-0.114	0.000	0.000	0.000	0.000
225	A	234	PRO	0	0.014	-0.006	36.437	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	235	ASP	-1	-0.904	-0.965	38.214	-8.336	-8.336	0.000	0.000	0.000	0.000
227	A	236	ASP	-1	-0.839	-0.921	39.817	-7.096	-7.096	0.000	0.000	0.000	0.000
228	A	237	PHE	0	0.002	-0.006	35.375	0.073	0.073	0.000	0.000	0.000	0.000
229	A	238	ALA	0	0.015	0.007	37.011	-0.045	-0.045	0.000	0.000	0.000	0.000
230	A	239	PRO	0	0.003	-0.003	38.127	-0.127	-0.127	0.000	0.000	0.000	0.000
231	A	240	ILE	0	-0.006	-0.003	40.587	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	241	SER	0	-0.007	-0.022	35.326	-0.029	-0.029	0.000	0.000	0.000	0.000
233	A	242	GLN	0	-0.006	0.001	36.057	-0.225	-0.225	0.000	0.000	0.000	0.000
234	A	243	MET	0	-0.051	-0.016	37.402	0.001	0.001	0.000	0.000	0.000	0.000
235	A	244	MET	0	-0.059	-0.017	36.936	0.093	0.093	0.000	0.000	0.000	0.000
236	A	245	HIS	0	-0.041	0.003	33.679	-0.195	-0.195	0.000	0.000	0.000	0.000
237	A	246	THR	0	-0.031	-0.033	34.140	0.388	0.388	0.000	0.000	0.000	0.000
238	A	247	LEU	0	-0.024	-0.007	28.544	0.040	0.040	0.000	0.000	0.000	0.000
239	A	248	PRO	0	-0.022	-0.008	32.711	0.110	0.110	0.000	0.000	0.000	0.000
240	A	249	VAL	0	0.027	0.009	29.535	-0.069	-0.069	0.000	0.000	0.000	0.000
241	A	250	PRO	0	0.065	0.045	32.250	0.104	0.104	0.000	0.000	0.000	0.000
242	A	251	TRP	0	-0.024	-0.002	29.173	0.402	0.402	0.000	0.000	0.000	0.000
243	A	252	VAL	0	-0.003	0.012	25.940	-0.124	-0.124	0.000	0.000	0.000	0.000
244	A	253	ASP	-1	-0.768	-0.861	23.919	-11.782	-11.782	0.000	0.000	0.000	0.000
245	A	254	ALA	0	-0.024	-0.030	23.061	-0.378	-0.378	0.000	0.000	0.000	0.000
246	A	255	SER	0	0.062	0.028	18.738	-0.333	-0.333	0.000	0.000	0.000	0.000
247	A	256	ASP	-1	-0.886	-0.932	18.845	-14.991	-14.991	0.000	0.000	0.000	0.000
248	A	257	ILE	0	-0.034	-0.022	20.174	-0.551	-0.551	0.000	0.000	0.000	0.000
249	A	258	SER	0	0.026	0.001	16.967	-0.316	-0.316	0.000	0.000	0.000	0.000
250	A	259	ASN	0	0.007	0.014	14.968	-2.836	-2.836	0.000	0.000	0.000	0.000
251	A	260	ALA	0	-0.004	0.010	15.667	-0.881	-0.881	0.000	0.000	0.000	0.000
252	A	261	VAL	0	0.001	-0.010	16.067	-0.314	-0.314	0.000	0.000	0.000	0.000
253	A	262	LEU	0	0.008	0.014	9.511	-0.599	-0.599	0.000	0.000	0.000	0.000
254	A	263	PHE	0	-0.003	0.004	12.320	-1.204	-1.204	0.000	0.000	0.000	0.000
255	A	264	LEU	0	-0.002	0.016	13.621	-0.628	-0.628	0.000	0.000	0.000	0.000
256	A	265	ALA	0	0.010	0.034	12.795	0.379	0.379	0.000	0.000	0.000	0.000
257	A	266	SER	0	-0.018	-0.008	8.980	-1.300	-1.300	0.000	0.000	0.000	0.000
258	A	267	ASP	-1	-0.836	-0.915	8.392	-28.961	-28.961	0.000	0.000	0.000	0.000
259	A	268	GLU	-1	-0.887	-0.938	9.426	-27.711	-27.711	0.000	0.000	0.000	0.000
260	A	269	SER	0	-0.025	-0.029	11.774	2.188	2.188	0.000	0.000	0.000	0.000
261	A	270	ARG	1	0.952	0.976	12.917	21.336	21.336	0.000	0.000	0.000	0.000
262	A	271	TYR	0	-0.024	-0.015	14.912	0.418	0.418	0.000	0.000	0.000	0.000
263	A	272	VAL	0	-0.021	0.004	17.888	0.920	0.920	0.000	0.000	0.000	0.000
264	A	273	THR	0	0.051	0.024	19.568	-0.523	-0.523	0.000	0.000	0.000	0.000
265	A	274	GLY	0	0.036	0.016	22.330	0.393	0.393	0.000	0.000	0.000	0.000
266	A	275	VAL	0	-0.031	-0.013	22.852	0.525	0.525	0.000	0.000	0.000	0.000
267	A	276	SER	0	-0.026	-0.021	24.755	0.043	0.043	0.000	0.000	0.000	0.000
268	A	277	LEU	0	0.035	0.013	20.665	0.250	0.250	0.000	0.000	0.000	0.000
269	A	278	PRO	0	-0.017	-0.010	24.829	-0.102	-0.102	0.000	0.000	0.000	0.000
270	A	279	VAL	0	-0.012	-0.004	22.597	-0.432	-0.432	0.000	0.000	0.000	0.000
271	A	280	ASP	-1	-0.756	-0.905	25.765	-10.436	-10.436	0.000	0.000	0.000	0.000
272	A	281	ALA	0	0.051	0.046	28.572	0.400	0.400	0.000	0.000	0.000	0.000
273	A	282	GLY	0	0.075	0.029	30.283	0.322	0.322	0.000	0.000	0.000	0.000
274	A	283	SER	0	0.017	0.007	32.226	0.439	0.439	0.000	0.000	0.000	0.000
275	A	284	LEU	0	-0.117	-0.076	31.130	0.364	0.364	0.000	0.000	0.000	0.000
276	A	285	LEU	0	-0.043	-0.013	32.754	0.012	0.012	0.000	0.000	0.000	0.000
277	A	286	LYS	0	-0.047	0.012	36.226	0.479	0.479	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:THR)