FMO DATABASE

FMODB ID: M88KZ

Calculation Name: 4EBF-E-Xray547

Preferred Name:

Target Type:

Ligand Name: nicotinamide-adenine-dinucleotide

Ligand 3-letter code: NAD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4EBF

Chain ID: E

ChEMBL ID:

UniProt ID: O69054

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	321
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4401315.509882
FMO2-HF: Nuclear repulsion	4278025.544882
FMO2-HF: Total energy	-123289.965
FMO2-MP2: Total energy	-123646.365112

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:2:LEU)

Summations of interaction energy for fragment #1(A:2:LEU)

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.
-158.94	-150.746	4.182	-3.364	-9.012	-0.04

Interaction energy analysis for fragmet #1(A:2:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.809 / q_NPA : 0.905

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	4	LYS	1	0.871	0.945	3.223	29.780	31.810	0.068	-0.959	-1.139	-0.004
19	A	20	ALA	0	0.022	0.010	4.579	-4.165	-4.076	-0.001	-0.008	-0.079	0.000
20	A	21	PRO	0	-0.075	-0.036	3.043	-6.970	-5.881	0.103	-0.464	-0.728	-0.005
21	A	22	HIS	0	-0.002	0.004	2.963	-5.290	-4.071	0.123	-0.424	-0.918	-0.003
22	A	23	CYS	0	-0.078	-0.038	2.429	-7.154	-4.733	1.932	-1.426	-2.926	-0.016
23	A	24	GLU	-1	-0.927	-0.969	2.490	-53.787	-52.393	1.912	-0.278	-3.029	-0.012
24	A	25	LEU	0	-0.015	-0.007	3.314	4.103	4.055	0.045	0.195	-0.193	0.000
4	A	5	LEU	0	-0.001	-0.010	5.795	3.984	3.984	0.000	0.000	0.000	0.000
5	A	6	VAL	0	0.021	0.019	8.042	0.542	0.542	0.000	0.000	0.000	0.000
6	A	7	ILE	0	-0.030	-0.013	10.400	0.768	0.768	0.000	0.000	0.000	0.000
7	A	8	THR	0	-0.032	-0.029	13.448	-0.096	-0.096	0.000	0.000	0.000	0.000
8	A	9	HIS	0	-0.002	0.023	17.006	1.248	1.248	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.855	0.921	16.921	11.994	11.994	0.000	0.000	0.000	0.000
10	A	11	VAL	0	-0.011	0.011	13.690	0.479	0.479	0.000	0.000	0.000	0.000
11	A	12	HIS	0	-0.066	-0.061	17.138	0.803	0.803	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.899	-0.962	15.001	-16.899	-16.899	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.862	-0.920	13.620	-15.586	-15.586	0.000	0.000	0.000	0.000
14	A	15	ILE	0	0.003	0.002	12.684	-0.942	-0.942	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.017	0.008	10.033	-1.751	-1.751	0.000	0.000	0.000	0.000
16	A	17	GLN	0	-0.042	-0.030	8.673	-1.840	-1.840	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.026	0.000	9.364	-0.909	-0.909	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.030	0.008	7.446	-1.251	-1.251	0.000	0.000	0.000	0.000
25	A	26	ILE	0	0.000	0.008	6.708	1.899	1.899	0.000	0.000	0.000	0.000
26	A	27	THR	0	0.001	-0.008	9.817	1.458	1.458	0.000	0.000	0.000	0.000
27	A	28	ASN	0	0.000	-0.023	12.371	0.478	0.478	0.000	0.000	0.000	0.000
28	A	29	GLN	0	0.023	0.022	14.469	0.553	0.553	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.023	-0.030	17.165	0.767	0.767	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.846	-0.904	20.848	-11.884	-11.884	0.000	0.000	0.000	0.000
31	A	32	SER	0	-0.040	-0.006	23.198	0.449	0.449	0.000	0.000	0.000	0.000
32	A	33	THR	0	0.003	-0.018	22.214	-0.572	-0.572	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.004	-0.010	18.708	0.174	0.174	0.000	0.000	0.000	0.000
34	A	35	THR	0	-0.014	-0.024	22.611	0.150	0.150	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.870	0.907	22.303	12.191	12.191	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.835	-0.882	21.919	-13.387	-13.387	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.777	-0.875	18.174	-17.424	-17.424	0.000	0.000	0.000	0.000
38	A	39	ILE	0	0.001	-0.001	17.764	-1.109	-1.109	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.046	0.018	16.847	-1.199	-1.199	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.787	0.894	15.022	17.178	17.178	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.788	0.885	13.608	17.321	17.321	0.000	0.000	0.000	0.000
42	A	43	CYS	0	-0.017	-0.015	12.240	-1.478	-1.478	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.961	0.979	13.556	17.062	17.062	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.841	-0.902	10.088	-28.298	-28.298	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.004	0.000	8.905	-4.278	-4.278	0.000	0.000	0.000	0.000
46	A	47	GLN	0	0.047	0.027	5.531	0.073	0.073	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.013	-0.002	8.430	2.607	2.607	0.000	0.000	0.000	0.000
48	A	49	MET	0	0.003	0.008	10.286	-0.486	-0.486	0.000	0.000	0.000	0.000
49	A	50	MET	0	-0.001	-0.001	12.834	0.515	0.515	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.001	0.013	14.538	0.260	0.260	0.000	0.000	0.000	0.000
51	A	52	PHE	0	0.001	-0.029	16.919	0.555	0.555	0.000	0.000	0.000	0.000
52	A	53	MET	0	0.038	0.011	21.434	0.128	0.128	0.000	0.000	0.000	0.000
53	A	54	PRO	0	-0.009	0.003	23.536	0.259	0.259	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.787	-0.871	19.957	-15.064	-15.064	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.858	0.935	22.860	11.715	11.715	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.030	-0.003	20.106	-0.350	-0.350	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.729	-0.860	23.253	-11.883	-11.883	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.061	0.015	23.936	-0.612	-0.612	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.885	-0.939	24.163	-12.405	-12.405	0.000	0.000	0.000	0.000
60	A	61	PHE	0	-0.071	-0.045	17.835	-0.475	-0.475	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.016	0.003	19.139	-0.983	-0.983	0.000	0.000	0.000	0.000
62	A	63	GLN	0	-0.029	-0.012	19.437	-0.973	-0.973	0.000	0.000	0.000	0.000
63	A	64	ALA	0	-0.028	-0.006	19.806	-0.465	-0.465	0.000	0.000	0.000	0.000
64	A	65	CYS	0	-0.034	-0.003	15.105	-0.689	-0.689	0.000	0.000	0.000	0.000
65	A	66	PRO	0	0.001	0.005	14.946	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.908	-0.959	9.957	-24.982	-24.982	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.050	-0.002	11.686	-1.475	-1.475	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.881	0.918	9.612	27.508	27.508	0.000	0.000	0.000	0.000
69	A	70	VAL	0	-0.035	-0.017	11.141	1.204	1.204	0.000	0.000	0.000	0.000
70	A	71	ILE	0	0.005	0.007	13.290	-0.978	-0.978	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.023	0.020	14.950	0.778	0.778	0.000	0.000	0.000	0.000
72	A	73	CYS	0	-0.050	-0.027	16.240	-0.221	-0.221	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.020	-0.002	19.298	0.440	0.440	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.042	-0.040	20.866	0.622	0.622	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.904	0.937	24.083	9.551	9.551	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.009	-0.001	26.682	0.455	0.455	0.000	0.000	0.000	0.000
77	A	78	PHE	0	0.006	0.001	26.629	-0.246	-0.246	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.892	-0.935	27.611	-10.238	-10.238	0.000	0.000	0.000	0.000
79	A	80	ASN	0	-0.043	-0.027	25.565	0.423	0.423	0.000	0.000	0.000	0.000
80	A	81	PHE	0	-0.009	-0.026	20.656	-0.506	-0.506	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.833	-0.907	25.203	-11.178	-11.178	0.000	0.000	0.000	0.000
82	A	83	VAL	0	0.050	0.014	24.619	-0.533	-0.533	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.954	-0.946	25.448	-11.072	-11.072	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.045	0.009	25.326	-0.345	-0.345	0.000	0.000	0.000	0.000
85	A	86	CYS	0	-0.072	-0.041	21.213	-0.704	-0.704	0.000	0.000	0.000	0.000
86	A	87	THR	0	-0.034	-0.025	21.704	-0.579	-0.579	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.023	-0.012	23.657	-0.237	-0.237	0.000	0.000	0.000	0.000
88	A	89	ARG	1	0.781	0.885	16.111	18.136	18.136	0.000	0.000	0.000	0.000
89	A	90	GLY	0	-0.025	0.011	19.561	-0.840	-0.840	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.062	-0.016	15.705	-1.123	-1.123	0.000	0.000	0.000	0.000
91	A	92	TRP	0	0.022	-0.006	16.328	0.846	0.846	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.001	0.003	17.060	-0.824	-0.824	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.009	-0.005	17.218	0.309	0.309	0.000	0.000	0.000	0.000
94	A	95	PHE	0	0.022	0.009	19.708	-0.161	-0.161	0.000	0.000	0.000	0.000
95	A	96	VAL	0	0.020	0.022	20.749	-0.252	-0.252	0.000	0.000	0.000	0.000
96	A	97	PRO	0	0.041	0.003	23.129	0.499	0.499	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.840	-0.898	26.569	-9.526	-9.526	0.000	0.000	0.000	0.000
98	A	99	LEU	0	0.000	-0.001	25.071	0.367	0.367	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.009	0.003	26.450	0.100	0.100	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.005	-0.012	30.295	0.321	0.321	0.000	0.000	0.000	0.000
101	A	102	VAL	0	-0.008	-0.007	33.047	0.250	0.250	0.000	0.000	0.000	0.000
102	A	103	PRO	0	-0.003	0.008	30.542	0.233	0.233	0.000	0.000	0.000	0.000
103	A	104	THR	0	0.036	0.010	33.006	0.149	0.149	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.008	-0.001	35.281	0.224	0.224	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.909	-0.946	36.065	-8.056	-8.056	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.027	0.000	35.132	0.210	0.210	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.020	0.013	38.173	0.178	0.178	0.000	0.000	0.000	0.000
108	A	109	ILE	0	0.027	0.010	40.859	0.198	0.198	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.003	0.001	41.363	0.169	0.169	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.027	-0.016	39.352	0.164	0.164	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.023	0.013	43.094	0.154	0.154	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.006	-0.007	45.958	0.184	0.184	0.000	0.000	0.000	0.000
113	A	114	GLY	0	-0.009	-0.019	45.387	0.131	0.131	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.031	-0.009	46.412	0.102	0.102	0.000	0.000	0.000	0.000
115	A	116	GLY	0	0.031	0.021	48.209	0.126	0.126	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.876	0.937	50.006	5.962	5.962	0.000	0.000	0.000	0.000
117	A	118	HIS	0	0.003	0.010	50.875	-0.044	-0.044	0.000	0.000	0.000	0.000
118	A	119	LEU	0	0.029	0.018	44.349	0.015	0.015	0.000	0.000	0.000	0.000
119	A	120	ARG	1	0.901	0.954	44.222	6.715	6.715	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.006	0.001	47.225	0.019	0.019	0.000	0.000	0.000	0.000
121	A	122	ALA	0	-0.002	0.001	50.362	0.072	0.072	0.000	0.000	0.000	0.000
122	A	123	ASP	-1	-0.837	-0.917	45.498	-6.623	-6.623	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.009	-0.003	48.610	0.026	0.026	0.000	0.000	0.000	0.000
124	A	125	PHE	0	0.000	0.004	49.608	0.071	0.071	0.000	0.000	0.000	0.000
125	A	126	VAL	0	-0.014	-0.003	50.105	0.074	0.074	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.851	0.915	43.465	6.829	6.829	0.000	0.000	0.000	0.000
127	A	128	SER	0	-0.044	-0.016	49.820	0.014	0.014	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.009	0.006	52.207	0.045	0.045	0.000	0.000	0.000	0.000
129	A	130	GLN	0	-0.063	-0.038	54.720	0.196	0.196	0.000	0.000	0.000	0.000
130	A	131	PHE	0	-0.012	0.008	55.521	0.104	0.104	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.927	0.949	57.369	5.038	5.038	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.030	0.022	59.583	0.076	0.076	0.000	0.000	0.000	0.000
133	A	134	TRP	0	0.008	0.004	59.888	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	135	GLN	0	0.015	-0.001	61.122	0.018	0.018	0.000	0.000	0.000	0.000
135	A	136	PRO	0	0.004	0.016	61.969	-0.063	-0.063	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.949	0.963	58.614	5.238	5.238	0.000	0.000	0.000	0.000
137	A	138	PHE	0	-0.037	-0.029	54.441	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	139	TYR	0	0.000	0.013	56.611	-0.078	-0.078	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.026	0.009	55.292	-0.029	-0.029	0.000	0.000	0.000	0.000
140	A	141	THR	0	-0.017	0.011	54.035	0.114	0.114	0.000	0.000	0.000	0.000
141	A	142	GLY	0	-0.030	-0.023	53.363	-0.119	-0.119	0.000	0.000	0.000	0.000
142	A	143	LEU	0	0.032	-0.005	48.788	0.038	0.038	0.000	0.000	0.000	0.000
143	A	144	ASP	-1	-0.859	-0.926	53.253	-5.335	-5.335	0.000	0.000	0.000	0.000
144	A	145	ASN	0	-0.083	-0.041	56.088	0.109	0.109	0.000	0.000	0.000	0.000
145	A	146	ALA	0	-0.028	0.014	55.027	0.055	0.055	0.000	0.000	0.000	0.000
146	A	147	THR	0	-0.016	-0.008	55.847	-0.028	-0.028	0.000	0.000	0.000	0.000
147	A	148	VAL	0	-0.024	-0.017	49.614	-0.041	-0.041	0.000	0.000	0.000	0.000
148	A	149	GLY	0	0.043	0.008	51.676	0.040	0.040	0.000	0.000	0.000	0.000
149	A	150	PHE	0	-0.025	-0.025	45.248	-0.111	-0.111	0.000	0.000	0.000	0.000
150	A	151	LEU	0	0.034	0.014	46.926	0.117	0.117	0.000	0.000	0.000	0.000
151	A	152	GLY	0	0.014	0.005	44.285	-0.181	-0.181	0.000	0.000	0.000	0.000
152	A	153	MET	0	-0.030	-0.024	44.350	0.011	0.011	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.032	0.028	40.367	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.004	0.000	36.412	0.097	0.097	0.000	0.000	0.000	0.000
155	A	156	ILE	0	0.058	0.027	36.342	0.082	0.082	0.000	0.000	0.000	0.000
156	A	157	GLY	0	0.025	0.020	38.948	0.124	0.124	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.025	-0.002	41.599	0.137	0.137	0.000	0.000	0.000	0.000
158	A	159	ALA	0	0.004	0.013	38.610	0.086	0.086	0.000	0.000	0.000	0.000
159	A	160	MET	0	-0.026	-0.013	40.564	0.038	0.038	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.013	0.010	42.865	0.133	0.133	0.000	0.000	0.000	0.000
161	A	162	ASP	-1	-0.852	-0.927	42.354	-6.955	-6.955	0.000	0.000	0.000	0.000
162	A	163	ARG	1	0.813	0.898	37.158	7.926	7.926	0.000	0.000	0.000	0.000
163	A	164	LEU	0	0.014	0.013	44.184	0.061	0.061	0.000	0.000	0.000	0.000
164	A	165	GLN	0	-0.051	-0.023	47.571	0.265	0.265	0.000	0.000	0.000	0.000
165	A	166	GLY	0	-0.015	-0.013	49.196	-0.053	-0.053	0.000	0.000	0.000	0.000
166	A	167	TRP	0	-0.065	-0.033	45.835	0.089	0.089	0.000	0.000	0.000	0.000
167	A	168	GLY	0	0.010	0.009	51.926	0.035	0.035	0.000	0.000	0.000	0.000
168	A	169	ALA	0	-0.009	0.009	52.596	0.083	0.083	0.000	0.000	0.000	0.000
169	A	170	THR	0	-0.026	-0.005	54.700	0.026	0.026	0.000	0.000	0.000	0.000
170	A	171	LEU	0	-0.006	-0.002	49.565	-0.077	-0.077	0.000	0.000	0.000	0.000
171	A	172	GLN	0	-0.018	-0.026	52.702	0.134	0.134	0.000	0.000	0.000	0.000
172	A	173	TYR	0	-0.039	-0.047	49.045	-0.173	-0.173	0.000	0.000	0.000	0.000
173	A	174	HIS	0	0.006	0.006	50.297	0.082	0.082	0.000	0.000	0.000	0.000
174	A	175	ALA	0	0.012	-0.005	46.712	-0.166	-0.166	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.016	0.014	45.989	0.107	0.107	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.942	0.968	43.708	7.041	7.041	0.000	0.000	0.000	0.000
177	A	178	ALA	0	0.001	0.019	48.163	-0.053	-0.053	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.007	-0.011	45.920	-0.152	-0.152	0.000	0.000	0.000	0.000
179	A	180	ASP	-1	-0.804	-0.867	48.178	-6.295	-6.295	0.000	0.000	0.000	0.000
180	A	181	THR	0	0.051	0.012	50.761	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	182	GLN	0	-0.036	-0.040	51.060	0.173	0.173	0.000	0.000	0.000	0.000
182	A	183	THR	0	-0.049	-0.044	46.581	-0.035	-0.035	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.836	-0.903	49.703	-5.870	-5.870	0.000	0.000	0.000	0.000
184	A	185	GLN	0	-0.038	-0.023	52.197	0.073	0.073	0.000	0.000	0.000	0.000
185	A	186	ARG	1	0.828	0.921	44.404	6.758	6.758	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.026	-0.015	46.174	-0.036	-0.036	0.000	0.000	0.000	0.000
187	A	188	GLY	0	0.029	0.030	50.686	0.008	0.008	0.000	0.000	0.000	0.000
188	A	189	LEU	0	-0.060	-0.016	48.673	0.033	0.033	0.000	0.000	0.000	0.000
189	A	190	ARG	1	0.895	0.936	53.023	5.350	5.350	0.000	0.000	0.000	0.000
190	A	191	GLN	0	-0.017	-0.002	52.955	-0.069	-0.069	0.000	0.000	0.000	0.000
191	A	192	VAL	0	-0.024	-0.007	54.318	0.137	0.137	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.030	0.013	54.660	-0.098	-0.098	0.000	0.000	0.000	0.000
193	A	194	CYS	0	0.013	0.009	52.066	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	195	SER	0	0.055	0.008	54.382	-0.042	-0.042	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.835	-0.900	57.614	-5.174	-5.174	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.053	0.020	50.649	0.024	0.024	0.000	0.000	0.000	0.000
197	A	198	PHE	0	0.033	0.014	50.045	-0.038	-0.038	0.000	0.000	0.000	0.000
198	A	199	ALA	0	0.021	0.021	55.645	0.026	0.026	0.000	0.000	0.000	0.000
199	A	200	SER	0	-0.078	-0.053	58.458	0.053	0.053	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.040	-0.044	53.996	0.014	0.014	0.000	0.000	0.000	0.000
201	A	202	ASP	-1	-0.836	-0.903	55.641	-5.371	-5.371	0.000	0.000	0.000	0.000
202	A	203	PHE	0	-0.029	-0.018	49.788	-0.058	-0.058	0.000	0.000	0.000	0.000
203	A	204	ILE	0	0.017	0.008	48.830	0.021	0.021	0.000	0.000	0.000	0.000
204	A	205	LEU	0	-0.006	-0.005	45.176	-0.114	-0.114	0.000	0.000	0.000	0.000
205	A	206	LEU	0	-0.026	-0.011	43.192	0.026	0.026	0.000	0.000	0.000	0.000
206	A	207	ALA	0	-0.002	-0.030	41.190	-0.179	-0.179	0.000	0.000	0.000	0.000
207	A	208	LEU	0	-0.006	-0.004	41.694	0.004	0.004	0.000	0.000	0.000	0.000
208	A	209	PRO	0	0.001	0.009	37.878	-0.171	-0.171	0.000	0.000	0.000	0.000
209	A	210	LEU	0	0.044	0.028	36.955	0.212	0.212	0.000	0.000	0.000	0.000
210	A	211	ASN	0	-0.038	-0.027	37.728	-0.160	-0.160	0.000	0.000	0.000	0.000
211	A	212	ALA	0	0.020	0.004	40.061	0.045	0.045	0.000	0.000	0.000	0.000
212	A	213	ASP	-1	-0.908	-0.946	43.071	-6.940	-6.940	0.000	0.000	0.000	0.000
213	A	214	THR	0	-0.044	-0.049	41.690	0.127	0.127	0.000	0.000	0.000	0.000
214	A	215	LEU	0	-0.004	0.006	42.155	0.018	0.018	0.000	0.000	0.000	0.000
215	A	216	HIS	1	0.790	0.876	44.297	7.065	7.065	0.000	0.000	0.000	0.000
216	A	217	LEU	0	0.020	0.026	46.591	0.178	0.178	0.000	0.000	0.000	0.000
217	A	218	VAL	0	-0.025	-0.018	47.404	0.167	0.167	0.000	0.000	0.000	0.000
218	A	219	ASN	0	0.025	0.010	49.074	0.031	0.031	0.000	0.000	0.000	0.000
219	A	220	ALA	0	0.045	0.005	51.501	0.052	0.052	0.000	0.000	0.000	0.000
220	A	221	GLU	-1	-0.904	-0.956	54.718	-5.430	-5.430	0.000	0.000	0.000	0.000
221	A	222	LEU	0	-0.036	-0.019	51.567	0.094	0.094	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.009	-0.018	51.237	0.035	0.035	0.000	0.000	0.000	0.000
223	A	224	ALA	0	-0.038	-0.003	55.220	0.061	0.061	0.000	0.000	0.000	0.000
224	A	225	LEU	0	-0.042	-0.013	57.700	0.110	0.110	0.000	0.000	0.000	0.000
225	A	226	VAL	0	-0.028	0.009	54.752	0.045	0.045	0.000	0.000	0.000	0.000
226	A	227	ARG	1	0.931	0.970	58.178	5.314	5.314	0.000	0.000	0.000	0.000
227	A	228	PRO	0	-0.018	-0.011	58.791	-0.079	-0.079	0.000	0.000	0.000	0.000
228	A	229	GLY	0	0.005	-0.003	57.721	0.051	0.051	0.000	0.000	0.000	0.000
229	A	230	ALA	0	-0.019	0.003	55.125	-0.073	-0.073	0.000	0.000	0.000	0.000
230	A	231	LEU	0	-0.027	-0.008	50.661	-0.056	-0.056	0.000	0.000	0.000	0.000
231	A	232	LEU	0	0.005	0.011	47.311	-0.033	-0.033	0.000	0.000	0.000	0.000
232	A	233	VAL	0	0.004	-0.010	42.876	-0.068	-0.068	0.000	0.000	0.000	0.000
233	A	234	ASN	0	0.007	-0.016	40.909	-0.069	-0.069	0.000	0.000	0.000	0.000
234	A	235	PRO	0	0.004	-0.001	38.385	-0.131	-0.131	0.000	0.000	0.000	0.000
235	A	236	CYS	0	-0.086	-0.002	37.078	-0.148	-0.148	0.000	0.000	0.000	0.000
236	A	237	ARG	1	0.861	0.864	32.165	8.857	8.857	0.000	0.000	0.000	0.000
237	A	238	GLY	0	0.047	0.048	37.548	0.223	0.223	0.000	0.000	0.000	0.000
238	A	239	SER	0	-0.047	-0.056	39.478	0.250	0.250	0.000	0.000	0.000	0.000
239	A	240	VAL	0	0.021	0.010	40.707	0.130	0.130	0.000	0.000	0.000	0.000
240	A	241	VAL	0	-0.068	-0.029	43.296	0.214	0.214	0.000	0.000	0.000	0.000
241	A	242	ASP	-1	-0.849	-0.915	44.852	-6.611	-6.611	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.798	-0.939	41.684	-7.386	-7.386	0.000	0.000	0.000	0.000
243	A	244	ALA	0	0.001	0.012	46.516	0.086	0.086	0.000	0.000	0.000	0.000
244	A	245	ALA	0	-0.012	-0.004	49.655	0.151	0.151	0.000	0.000	0.000	0.000
245	A	246	VAL	0	-0.013	-0.010	47.165	0.121	0.121	0.000	0.000	0.000	0.000
246	A	247	LEU	0	-0.024	-0.003	49.210	0.070	0.070	0.000	0.000	0.000	0.000
247	A	248	ALA	0	0.064	0.025	50.988	0.112	0.112	0.000	0.000	0.000	0.000
248	A	249	ALA	0	-0.045	-0.031	53.466	0.144	0.144	0.000	0.000	0.000	0.000
249	A	250	LEU	0	-0.018	0.010	49.444	0.079	0.079	0.000	0.000	0.000	0.000
250	A	251	GLU	-1	-0.978	-0.991	54.118	-5.765	-5.765	0.000	0.000	0.000	0.000
251	A	252	ARG	1	0.819	0.921	56.247	5.602	5.602	0.000	0.000	0.000	0.000
252	A	253	GLY	0	-0.021	-0.009	57.762	0.095	0.095	0.000	0.000	0.000	0.000
253	A	254	GLN	0	-0.037	-0.009	58.358	0.026	0.026	0.000	0.000	0.000	0.000
254	A	255	LEU	0	0.006	-0.001	50.844	0.002	0.002	0.000	0.000	0.000	0.000
255	A	256	GLY	0	0.011	0.004	55.135	0.009	0.009	0.000	0.000	0.000	0.000
256	A	257	GLY	0	0.004	-0.022	51.265	0.003	0.003	0.000	0.000	0.000	0.000
257	A	258	TYR	0	0.030	0.013	43.219	0.003	0.003	0.000	0.000	0.000	0.000
258	A	259	ALA	0	0.000	-0.006	43.613	-0.033	-0.033	0.000	0.000	0.000	0.000
259	A	260	ALA	0	-0.014	-0.002	40.763	0.016	0.016	0.000	0.000	0.000	0.000
260	A	261	ASP	-1	-0.733	-0.829	34.555	-8.867	-8.867	0.000	0.000	0.000	0.000
261	A	262	VAL	0	-0.021	0.008	34.662	-0.255	-0.255	0.000	0.000	0.000	0.000
262	A	263	PHE	0	0.009	-0.017	36.648	0.277	0.277	0.000	0.000	0.000	0.000
263	A	264	GLU	-1	-0.784	-0.880	37.351	-7.439	-7.439	0.000	0.000	0.000	0.000
264	A	265	MET	0	-0.074	-0.004	36.276	-0.154	-0.154	0.000	0.000	0.000	0.000
265	A	266	GLU	-1	-0.749	-0.845	32.756	-9.440	-9.440	0.000	0.000	0.000	0.000
266	A	267	ASP	-1	-0.744	-0.817	33.118	-8.774	-8.774	0.000	0.000	0.000	0.000
267	A	268	TRP	0	-0.087	-0.081	29.855	0.226	0.226	0.000	0.000	0.000	0.000
268	A	269	ALA	0	0.021	0.027	34.002	0.013	0.013	0.000	0.000	0.000	0.000
269	A	270	ARG	1	0.784	0.879	35.097	7.777	7.777	0.000	0.000	0.000	0.000
270	A	271	ALA	0	0.005	-0.008	38.066	-0.102	-0.102	0.000	0.000	0.000	0.000
271	A	272	ASP	-1	-0.887	-0.941	39.663	-7.368	-7.368	0.000	0.000	0.000	0.000
272	A	273	ARG	1	0.865	0.956	34.872	8.891	8.891	0.000	0.000	0.000	0.000
273	A	274	PRO	0	0.031	0.014	40.805	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	275	GLN	0	0.011	-0.011	37.905	-0.422	-0.422	0.000	0.000	0.000	0.000
275	A	276	GLN	0	-0.025	-0.035	37.770	-0.213	-0.213	0.000	0.000	0.000	0.000
276	A	277	ILE	0	0.025	0.025	38.371	0.115	0.115	0.000	0.000	0.000	0.000
277	A	278	ASP	-1	-0.840	-0.919	41.742	-6.555	-6.555	0.000	0.000	0.000	0.000
278	A	279	PRO	0	0.012	-0.017	44.883	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	280	ALA	0	0.010	0.014	46.186	0.037	0.037	0.000	0.000	0.000	0.000
280	A	281	LEU	0	-0.015	-0.006	44.870	0.066	0.066	0.000	0.000	0.000	0.000
281	A	282	LEU	0	-0.038	-0.032	41.071	-0.022	-0.022	0.000	0.000	0.000	0.000
282	A	283	ALA	0	-0.035	-0.013	45.025	-0.010	-0.010	0.000	0.000	0.000	0.000
283	A	284	HIS	0	0.036	0.035	48.115	0.060	0.060	0.000	0.000	0.000	0.000
284	A	285	PRO	0	-0.005	-0.002	49.109	-0.112	-0.112	0.000	0.000	0.000	0.000
285	A	286	ASN	0	-0.062	-0.026	50.142	-0.067	-0.067	0.000	0.000	0.000	0.000
286	A	287	THR	0	0.035	0.007	45.997	-0.075	-0.075	0.000	0.000	0.000	0.000
287	A	288	LEU	0	-0.073	-0.032	42.597	0.013	0.013	0.000	0.000	0.000	0.000
288	A	289	PHE	0	0.006	0.007	40.041	-0.058	-0.058	0.000	0.000	0.000	0.000
289	A	290	THR	0	-0.047	-0.058	35.892	0.060	0.060	0.000	0.000	0.000	0.000
290	A	291	PRO	0	-0.021	-0.012	32.553	0.035	0.035	0.000	0.000	0.000	0.000
291	A	292	HIS	0	-0.028	-0.017	31.084	-0.395	-0.395	0.000	0.000	0.000	0.000
292	A	293	ILE	0	-0.038	-0.036	30.712	-0.351	-0.351	0.000	0.000	0.000	0.000
293	A	294	GLY	0	0.033	0.021	31.867	-0.042	-0.042	0.000	0.000	0.000	0.000
294	A	295	SER	0	0.003	-0.008	28.006	-0.166	-0.166	0.000	0.000	0.000	0.000
295	A	296	ALA	0	-0.034	-0.014	27.660	-0.387	-0.387	0.000	0.000	0.000	0.000
296	A	297	VAL	0	0.025	0.011	28.622	0.184	0.184	0.000	0.000	0.000	0.000
297	A	298	ARG	1	0.965	0.960	25.321	9.948	9.948	0.000	0.000	0.000	0.000
298	A	299	ALA	0	0.018	0.015	24.260	-0.387	-0.387	0.000	0.000	0.000	0.000
299	A	300	VAL	0	0.046	0.032	24.559	-0.292	-0.292	0.000	0.000	0.000	0.000
300	A	301	ARG	1	0.870	0.944	22.082	11.846	11.846	0.000	0.000	0.000	0.000
301	A	302	LEU	0	0.023	0.020	18.382	-0.467	-0.467	0.000	0.000	0.000	0.000
302	A	303	GLU	-1	-0.916	-0.971	19.528	-13.419	-13.419	0.000	0.000	0.000	0.000
303	A	304	ILE	0	-0.019	0.006	20.494	-0.454	-0.454	0.000	0.000	0.000	0.000
304	A	305	GLU	-1	-0.796	-0.900	16.568	-15.204	-15.204	0.000	0.000	0.000	0.000
305	A	306	ARG	1	0.860	0.924	15.908	13.606	13.606	0.000	0.000	0.000	0.000
306	A	307	CYS	0	-0.046	-0.005	16.308	-0.693	-0.693	0.000	0.000	0.000	0.000
307	A	308	ALA	0	0.036	0.010	16.421	-0.466	-0.466	0.000	0.000	0.000	0.000
308	A	309	ALA	0	0.003	-0.010	12.173	-0.992	-0.992	0.000	0.000	0.000	0.000
309	A	310	GLN	0	-0.022	-0.023	12.340	-1.266	-1.266	0.000	0.000	0.000	0.000
310	A	311	ASN	0	0.062	0.031	13.971	-0.890	-0.890	0.000	0.000	0.000	0.000
311	A	312	ILE	0	-0.017	-0.002	9.541	-0.550	-0.550	0.000	0.000	0.000	0.000
312	A	313	LEU	0	0.007	-0.009	7.521	-1.714	-1.714	0.000	0.000	0.000	0.000
313	A	314	GLN	0	-0.015	-0.003	10.605	-0.643	-0.643	0.000	0.000	0.000	0.000
314	A	315	ALA	0	0.069	0.045	13.280	-0.176	-0.176	0.000	0.000	0.000	0.000
315	A	316	LEU	0	-0.090	-0.036	5.508	-0.821	-0.821	0.000	0.000	0.000	0.000
316	A	317	ALA	0	-0.014	-0.020	9.677	-1.167	-1.167	0.000	0.000	0.000	0.000
317	A	318	GLY	0	-0.046	-0.008	10.494	0.681	0.681	0.000	0.000	0.000	0.000
318	A	319	GLU	-1	-0.913	-0.944	13.818	-14.040	-14.040	0.000	0.000	0.000	0.000
319	A	320	ARG	1	0.886	0.929	16.439	12.513	12.513	0.000	0.000	0.000	0.000
320	A	321	PRO	0	-0.070	-0.033	16.416	0.410	0.410	0.000	0.000	0.000	0.000
321	A	322	ILE	-1	-0.939	-0.958	18.960	-12.701	-12.701	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LEU)