FMO DATABASE

FMODB ID: 9RM42

Calculation Name: 2AG5-A-Xray547

Preferred Name:

Target Type:

Ligand Name: nicotinamide-adenine-dinucleotide

Ligand 3-letter code: NAD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2AG5

Chain ID: A

ChEMBL ID:

UniProt ID: Q9BUT1

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	246
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3076509.966764
FMO2-HF: Nuclear repulsion	2981071.018571
FMO2-HF: Total energy	-95438.948193
FMO2-MP2: Total energy	-95711.969858

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.
-91.054	-84.261	8.135	-7.004	-7.925	-0.073

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 : 0.788 / q_NPA : 0.895

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	ARG	1	0.776	0.828	2.681	25.446	28.228	0.565	-1.581	-1.766	-0.013
5	A	5	ASP	-1	-0.864	-0.932	2.206	-82.411	-78.582	7.571	-5.401	-6.000	-0.060
6	A	6	GLY	0	0.019	0.016	4.522	3.067	3.249	-0.001	-0.022	-0.159	0.000
4	A	4	LEU	0	-0.073	-0.036	5.422	5.577	5.577	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.808	0.903	6.173	29.659	29.659	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.005	0.003	8.839	-0.334	-0.334	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.019	-0.012	10.536	0.871	0.871	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.016	0.023	14.350	0.247	0.247	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.008	-0.002	17.378	0.115	0.115	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.001	0.016	20.152	0.508	0.508	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.035	-0.019	23.634	-0.230	-0.230	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.037	0.016	21.296	-0.144	-0.144	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.034	0.023	22.790	-0.439	-0.439	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.032	-0.027	25.400	0.233	0.233	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.043	0.022	25.449	-0.056	-0.056	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.039	0.007	22.025	-0.543	-0.543	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.051	0.036	21.145	-0.752	-0.752	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.019	0.024	20.391	-0.289	-0.289	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.026	0.005	19.265	-0.898	-0.898	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.000	-0.008	16.895	-1.244	-1.244	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.012	0.015	15.630	-1.394	-1.394	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.002	-0.007	14.754	-1.469	-1.469	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.062	-0.028	13.298	-1.734	-1.734	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.015	-0.022	11.297	-2.137	-2.137	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.004	0.016	9.940	-2.666	-2.666	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.917	0.965	8.866	20.863	20.863	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.805	-0.896	6.900	-43.827	-43.827	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.018	0.002	5.062	-5.396	-5.396	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.004	0.015	6.055	1.099	1.099	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.808	0.901	9.361	21.450	21.450	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.006	-0.007	12.103	1.535	1.535	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.009	-0.004	14.622	0.614	0.614	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.015	0.011	18.348	0.345	0.345	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.013	-0.033	20.354	0.713	0.713	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.800	-0.905	24.102	-11.592	-11.592	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.006	0.005	27.263	0.115	0.115	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.004	-0.001	30.110	0.262	0.262	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.882	-0.950	28.774	-10.737	-10.737	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.036	-0.019	28.360	-0.312	-0.312	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.860	0.927	25.607	12.116	12.116	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.025	-0.016	22.974	-0.481	-0.481	0.000	0.000	0.000	0.000
44	A	44	GLN	0	0.019	0.013	23.643	-0.855	-0.855	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.904	-0.958	23.878	-12.511	-12.511	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.058	-0.044	19.334	-0.660	-0.660	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.794	-0.868	18.788	-15.983	-15.983	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.896	0.955	19.440	13.386	13.386	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.008	-0.001	15.089	-0.625	-0.625	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.017	0.000	11.301	-0.052	-0.052	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.059	0.035	11.338	-1.451	-1.451	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.071	-0.040	12.120	0.555	0.555	0.000	0.000	0.000	0.000
53	A	53	GLN	0	0.025	0.045	15.626	-0.570	-0.570	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.075	-0.070	18.757	0.068	0.068	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.780	0.847	22.063	11.623	11.623	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.039	0.026	25.166	-0.093	-0.093	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.026	-0.030	25.870	0.075	0.075	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.756	-0.826	29.219	-9.166	-9.166	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.015	-0.005	27.491	0.178	0.178	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.028	-0.037	30.585	0.209	0.209	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.795	0.882	33.623	8.845	8.845	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.912	0.938	32.826	8.723	8.723	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.890	0.941	32.521	8.899	8.899	0.000	0.000	0.000	0.000
64	A	64	GLN	0	0.046	0.021	31.286	-0.323	-0.323	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.031	0.022	27.384	-0.297	-0.297	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.829	-0.913	28.077	-9.548	-9.548	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.026	0.003	29.540	0.161	0.161	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.069	0.029	21.701	-0.148	-0.148	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.003	-0.001	24.576	-0.441	-0.441	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.059	-0.038	25.029	-0.266	-0.266	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.813	-0.864	24.923	-11.369	-11.369	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.038	0.002	19.295	-0.430	-0.430	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.908	-0.947	16.688	-15.560	-15.560	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.789	0.856	11.842	19.315	19.315	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.009	-0.011	15.427	-0.268	-0.268	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.773	-0.833	11.399	-20.894	-20.894	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.005	-0.014	11.960	0.528	0.528	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.009	0.008	14.814	0.146	0.146	0.000	0.000	0.000	0.000
79	A	79	PHE	0	-0.010	-0.019	17.923	0.203	0.203	0.000	0.000	0.000	0.000
80	A	80	ASN	0	0.007	-0.017	19.795	0.299	0.299	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.007	-0.024	22.162	0.247	0.247	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.025	-0.004	24.845	0.345	0.345	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.008	-0.010	28.353	0.083	0.083	0.000	0.000	0.000	0.000
84	A	84	PHE	0	-0.002	0.015	31.600	-0.159	-0.159	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.042	-0.026	33.570	0.061	0.061	0.000	0.000	0.000	0.000
86	A	86	HIS	0	0.045	0.015	36.257	-0.078	-0.078	0.000	0.000	0.000	0.000
87	A	87	HIS	0	-0.042	-0.016	40.044	-0.248	-0.248	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.045	0.011	42.318	0.158	0.158	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.070	-0.068	43.923	-0.159	-0.159	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.011	-0.028	46.351	-0.077	-0.077	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.008	0.005	47.583	0.055	0.055	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.818	-0.856	47.357	-6.528	-6.528	0.000	0.000	0.000	0.000
93	A	93	CYS	0	-0.100	-0.044	44.450	-0.235	-0.235	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.843	-0.905	46.877	-6.152	-6.152	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.899	-0.956	46.518	-6.423	-6.423	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.864	0.916	45.372	6.603	6.603	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.797	-0.897	43.198	-7.181	-7.181	0.000	0.000	0.000	0.000
98	A	98	TRP	0	0.019	-0.010	41.678	-0.308	-0.308	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.822	-0.923	40.852	-7.374	-7.374	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.062	-0.019	37.678	-0.253	-0.253	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.001	-0.009	37.118	-0.334	-0.334	0.000	0.000	0.000	0.000
102	A	102	MET	0	0.010	0.001	36.043	-0.331	-0.331	0.000	0.000	0.000	0.000
103	A	103	ASN	0	-0.060	-0.048	35.876	-0.278	-0.278	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.007	0.002	32.334	-0.272	-0.272	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.025	-0.006	31.710	-0.445	-0.445	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.009	0.012	31.154	-0.218	-0.218	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.944	0.984	31.510	7.999	7.999	0.000	0.000	0.000	0.000
108	A	108	SER	0	0.018	-0.008	29.870	-0.097	-0.097	0.000	0.000	0.000	0.000
109	A	109	MET	0	-0.002	0.011	26.982	-0.297	-0.297	0.000	0.000	0.000	0.000
110	A	110	TYR	0	0.021	0.010	27.512	-0.175	-0.175	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.050	-0.030	29.410	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	112	MET	0	0.011	0.011	23.931	0.046	0.046	0.000	0.000	0.000	0.000
113	A	113	ILE	0	0.021	0.011	23.931	-0.303	-0.303	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.907	0.955	25.456	8.952	8.952	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.007	-0.002	26.885	0.131	0.131	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.020	0.001	21.359	-0.094	-0.094	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.028	0.023	21.952	-0.402	-0.402	0.000	0.000	0.000	0.000
118	A	118	PRO	0	-0.010	-0.015	22.697	-0.164	-0.164	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.847	0.932	20.167	12.496	12.496	0.000	0.000	0.000	0.000
120	A	120	MET	0	-0.031	0.007	16.873	-0.054	-0.054	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.007	-0.003	19.336	-0.121	-0.121	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.045	-0.012	21.963	0.081	0.081	0.000	0.000	0.000	0.000
123	A	123	GLN	0	-0.093	-0.062	15.655	0.017	0.017	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.903	0.956	16.989	11.271	11.271	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.036	0.021	13.006	-0.339	-0.339	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.049	0.016	15.390	0.026	0.026	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.059	-0.025	12.969	1.327	1.327	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.038	0.010	16.224	-0.224	-0.224	0.000	0.000	0.000	0.000
129	A	129	ILE	0	0.024	0.017	15.432	0.359	0.359	0.000	0.000	0.000	0.000
130	A	130	ASN	0	0.022	-0.011	19.956	-0.025	-0.025	0.000	0.000	0.000	0.000
131	A	131	MET	0	0.008	0.029	23.610	-0.221	-0.221	0.000	0.000	0.000	0.000
132	A	132	SER	0	0.031	0.003	25.510	0.570	0.570	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.030	-0.029	28.377	-0.047	-0.047	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.021	0.019	30.215	0.106	0.106	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.011	0.004	32.261	0.296	0.296	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.019	-0.039	32.070	-0.067	-0.067	0.000	0.000	0.000	0.000
137	A	137	SER	0	0.009	0.006	33.970	0.163	0.163	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.052	-0.006	30.692	0.094	0.094	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.913	0.937	34.079	8.594	8.594	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.044	0.039	37.183	-0.071	-0.071	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.031	-0.019	36.887	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.050	0.019	40.180	0.063	0.063	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.006	-0.007	41.771	-0.073	-0.073	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.883	0.951	37.501	8.042	8.042	0.000	0.000	0.000	0.000
145	A	145	CYS	0	0.031	0.058	39.636	-0.141	-0.141	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.080	0.050	39.242	-0.129	-0.129	0.000	0.000	0.000	0.000
147	A	147	TYR	0	-0.013	0.003	31.472	-0.208	-0.208	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.049	0.009	35.583	-0.281	-0.281	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.014	-0.008	36.135	-0.078	-0.078	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.061	-0.040	34.318	-0.191	-0.191	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.868	0.936	29.020	10.216	10.216	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.030	0.017	31.537	-0.267	-0.267	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.003	0.004	33.113	-0.095	-0.095	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.012	-0.003	27.617	-0.117	-0.117	0.000	0.000	0.000	0.000
155	A	155	ILE	0	0.002	0.016	28.624	-0.324	-0.324	0.000	0.000	0.000	0.000
156	A	156	GLY	0	-0.013	-0.001	29.403	-0.097	-0.097	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.017	-0.012	27.990	-0.018	-0.018	0.000	0.000	0.000	0.000
158	A	158	THR	0	0.009	-0.022	24.016	-0.292	-0.292	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.931	0.966	25.911	9.607	9.607	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.019	0.010	28.050	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.020	-0.001	23.799	-0.028	-0.028	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.030	-0.015	23.674	-0.215	-0.215	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.037	-0.013	24.663	-0.095	-0.095	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.917	-0.951	27.721	-9.236	-9.236	0.000	0.000	0.000	0.000
165	A	165	PHE	0	-0.029	-0.030	23.837	0.057	0.057	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.032	0.033	21.820	-0.450	-0.450	0.000	0.000	0.000	0.000
167	A	167	GLN	0	-0.030	-0.023	21.988	-0.474	-0.474	0.000	0.000	0.000	0.000
168	A	168	GLN	0	-0.053	-0.032	22.209	0.003	0.003	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.030	0.025	18.132	-0.333	-0.333	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.051	-0.018	17.346	-0.736	-0.736	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.872	0.944	12.681	17.968	17.968	0.000	0.000	0.000	0.000
172	A	172	CYS	0	-0.070	-0.012	18.895	0.028	0.028	0.000	0.000	0.000	0.000
173	A	173	ASN	0	0.017	-0.012	18.322	0.872	0.872	0.000	0.000	0.000	0.000
174	A	174	CYS	0	-0.052	-0.004	21.656	0.181	0.181	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.082	0.045	20.710	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	CYS	0	-0.040	-0.023	23.638	0.370	0.370	0.000	0.000	0.000	0.000
177	A	177	PRO	0	0.029	0.015	25.385	0.092	0.092	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.015	0.007	27.713	0.460	0.460	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.051	-0.024	30.767	0.094	0.094	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.011	0.000	25.974	-0.176	-0.176	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.836	-0.917	28.912	-10.065	-10.065	0.000	0.000	0.000	0.000
182	A	182	THR	0	-0.029	-0.014	27.356	-0.437	-0.437	0.000	0.000	0.000	0.000
183	A	183	PRO	0	0.053	0.023	28.867	0.335	0.335	0.000	0.000	0.000	0.000
184	A	184	SER	0	0.095	0.053	31.567	0.376	0.376	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.088	-0.032	32.743	0.308	0.308	0.000	0.000	0.000	0.000
186	A	186	GLN	0	0.007	-0.020	33.123	0.585	0.585	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.910	-0.954	34.985	-9.004	-9.004	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.874	0.926	32.926	9.637	9.637	0.000	0.000	0.000	0.000
189	A	189	ILE	0	-0.052	-0.017	36.822	0.216	0.216	0.000	0.000	0.000	0.000
190	A	190	GLN	0	0.012	0.003	40.145	0.148	0.148	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.010	0.001	42.003	0.199	0.199	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.855	0.933	42.985	7.428	7.428	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.021	0.009	45.840	0.013	0.013	0.000	0.000	0.000	0.000
194	A	194	ASN	0	0.045	0.019	47.811	-0.031	-0.031	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.002	-0.002	42.711	-0.100	-0.100	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.888	-0.938	42.769	-7.722	-7.722	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.912	-0.962	43.541	-6.737	-6.737	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.001	0.007	42.473	-0.105	-0.105	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.913	0.960	33.690	8.970	8.970	0.000	0.000	0.000	0.000
200	A	200	ASN	0	0.037	0.011	39.529	-0.363	-0.363	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.850	-0.912	41.547	-7.313	-7.313	0.000	0.000	0.000	0.000
202	A	202	PHE	0	-0.100	-0.057	36.736	-0.135	-0.135	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.005	-0.006	35.483	-0.237	-0.237	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.852	0.927	38.057	7.211	7.211	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.871	0.946	35.276	8.870	8.870	0.000	0.000	0.000	0.000
206	A	206	GLN	0	-0.048	-0.022	32.086	-0.063	-0.063	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.961	0.981	35.412	8.616	8.616	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.025	-0.007	30.918	0.158	0.158	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.027	0.019	33.836	-0.124	-0.124	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.776	0.853	25.843	12.036	12.036	0.000	0.000	0.000	0.000
211	A	211	PHE	0	-0.013	-0.015	30.853	0.029	0.029	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.009	0.012	25.786	-0.218	-0.218	0.000	0.000	0.000	0.000
213	A	213	THR	0	0.015	-0.019	23.363	0.067	0.067	0.000	0.000	0.000	0.000
214	A	214	ALA	0	0.040	0.006	23.345	-0.094	-0.094	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.860	-0.948	19.156	-15.424	-15.424	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.758	-0.819	18.894	-13.948	-13.948	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.019	-0.011	19.815	-0.315	-0.315	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.027	0.028	17.171	-0.394	-0.394	0.000	0.000	0.000	0.000
219	A	219	MET	0	0.008	0.000	12.210	-1.067	-1.067	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.011	0.006	15.050	-0.714	-0.714	0.000	0.000	0.000	0.000
221	A	221	CYS	0	-0.038	-0.031	16.367	0.090	0.090	0.000	0.000	0.000	0.000
222	A	222	VAL	0	-0.003	0.000	10.177	-0.323	-0.323	0.000	0.000	0.000	0.000
223	A	223	TYR	0	0.006	0.018	11.630	-0.353	-0.353	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.023	-0.008	12.732	-0.036	-0.036	0.000	0.000	0.000	0.000
225	A	225	ALA	0	-0.003	0.013	12.054	0.489	0.489	0.000	0.000	0.000	0.000
226	A	226	SER	0	-0.004	-0.011	8.099	-0.437	-0.437	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.831	-0.908	7.253	-23.338	-23.338	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.780	-0.861	8.591	-26.579	-26.579	0.000	0.000	0.000	0.000
229	A	229	SER	0	-0.038	-0.018	10.695	1.805	1.805	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.011	-0.001	11.928	1.108	1.108	0.000	0.000	0.000	0.000
231	A	231	TYR	0	-0.013	-0.006	13.845	0.717	0.717	0.000	0.000	0.000	0.000
232	A	232	VAL	0	-0.029	0.005	16.906	0.764	0.764	0.000	0.000	0.000	0.000
233	A	233	THR	0	0.057	0.023	18.272	-0.550	-0.550	0.000	0.000	0.000	0.000
234	A	234	GLY	0	0.054	0.037	21.013	0.440	0.440	0.000	0.000	0.000	0.000
235	A	235	ASN	0	-0.045	-0.037	22.333	0.178	0.178	0.000	0.000	0.000	0.000
236	A	236	PRO	0	0.000	-0.010	23.812	-0.274	-0.274	0.000	0.000	0.000	0.000
237	A	237	VAL	0	-0.012	-0.012	20.899	0.149	0.149	0.000	0.000	0.000	0.000
238	A	238	ILE	0	0.001	0.001	24.102	-0.118	-0.118	0.000	0.000	0.000	0.000
239	A	239	ILE	0	0.006	0.007	21.969	-0.308	-0.308	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.737	-0.869	25.823	-10.176	-10.176	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.006	0.020	28.453	0.337	0.337	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.045	0.024	30.105	0.255	0.255	0.000	0.000	0.000	0.000
243	A	243	TRP	0	-0.036	-0.020	32.433	0.257	0.257	0.000	0.000	0.000	0.000
244	A	244	SER	0	-0.053	-0.059	32.324	0.296	0.296	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.019	-0.014	33.621	0.112	0.112	0.000	0.000	0.000	0.000
246	A	246	GLY	-1	-0.937	-0.947	35.422	-7.902	-7.902	0.000	0.000	0.000	0.000

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