FMO DATABASE

FMODB ID: 97GZ2

Calculation Name: 3A28-A-Xray547

Preferred Name:

Target Type:

Ligand Name: nicotinamide-adenine-dinucleotide | beta-mercaptoethanol

Ligand 3-letter code: NAD | BME

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3A28

Chain ID: A

ChEMBL ID:

UniProt ID: Q9ZNN8

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	257
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3119958.463735
FMO2-HF: Nuclear repulsion	3026226.521925
FMO2-HF: Total energy	-93731.941811
FMO2-MP2: Total energy	-94009.054266

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:SER)

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

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.
-340.527	-341.397	18.394	-10.253	-7.269	-0.087

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.782 / q_NPA : 0.860

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	VAL	0	0.034	0.034	3.631	-0.030	1.797	0.023	-0.839	-1.010	-0.001
26	A	27	PHE	0	-0.098	-0.055	3.857	-5.813	-5.521	0.008	-0.083	-0.216	0.000
27	A	28	ASP	-1	-0.777	-0.858	1.642	-92.081	-95.961	18.244	-9.028	-5.336	-0.088
28	A	29	ILE	0	-0.017	-0.021	4.257	2.408	2.457	-0.001	-0.024	-0.024	0.000
52	A	53	GLN	0	-0.059	-0.016	2.828	-1.512	-0.782	0.122	-0.277	-0.576	0.002
53	A	54	LYS	1	0.908	0.948	4.713	34.023	34.062	-0.001	-0.001	-0.036	0.000
79	A	80	GLY	0	-0.020	0.007	4.886	-8.261	-8.188	-0.001	-0.001	-0.071	0.000
4	A	5	ALA	0	0.000	0.001	5.708	3.910	3.910	0.000	0.000	0.000	0.000
5	A	6	MET	0	0.001	0.017	8.961	0.418	0.418	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.015	-0.006	12.033	0.785	0.785	0.000	0.000	0.000	0.000
7	A	8	THR	0	0.041	0.025	14.478	0.486	0.486	0.000	0.000	0.000	0.000
8	A	9	GLY	0	-0.007	0.000	17.989	0.385	0.385	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.014	0.008	16.415	0.215	0.215	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.029	0.023	17.326	-0.297	-0.297	0.000	0.000	0.000	0.000
11	A	12	GLN	0	0.030	0.013	19.538	0.363	0.363	0.000	0.000	0.000	0.000
12	A	13	GLY	0	-0.008	-0.005	21.004	-0.187	-0.187	0.000	0.000	0.000	0.000
13	A	14	ILE	0	0.032	-0.002	20.261	-0.353	-0.353	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.066	0.041	17.774	-0.581	-0.581	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.853	0.944	16.154	12.693	12.693	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.062	0.026	15.801	-0.775	-0.775	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.032	-0.024	13.993	-0.562	-0.562	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.019	-0.022	11.929	-1.413	-1.413	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.883	-0.940	10.989	-17.700	-17.700	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.807	0.888	12.106	17.998	17.998	0.000	0.000	0.000	0.000
21	A	22	LEU	0	0.005	-0.010	9.299	-0.594	-0.594	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.013	0.019	7.395	-2.520	-2.520	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.001	-0.004	8.138	-1.330	-1.330	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.851	-0.871	9.693	-20.949	-20.949	0.000	0.000	0.000	0.000
25	A	26	GLY	0	-0.015	0.002	5.951	-1.028	-1.028	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.007	0.002	8.034	1.148	1.148	0.000	0.000	0.000	0.000
30	A	31	VAL	0	-0.011	-0.012	11.005	1.017	1.017	0.000	0.000	0.000	0.000
31	A	32	ALA	0	0.016	0.015	13.905	0.717	0.717	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.807	-0.926	16.661	-13.013	-13.013	0.000	0.000	0.000	0.000
33	A	34	LEU	0	0.056	0.040	20.259	0.010	0.010	0.000	0.000	0.000	0.000
34	A	35	PRO	0	0.050	0.004	23.014	-0.069	-0.069	0.000	0.000	0.000	0.000
35	A	36	GLN	0	-0.052	-0.023	24.041	0.077	0.077	0.000	0.000	0.000	0.000
36	A	37	GLN	0	-0.057	-0.036	22.476	0.540	0.540	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.914	-0.945	19.629	-14.630	-14.630	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.965	-0.988	20.552	-11.289	-11.289	0.000	0.000	0.000	0.000
39	A	40	GLN	0	-0.042	-0.015	22.377	-0.291	-0.291	0.000	0.000	0.000	0.000
40	A	41	ALA	0	0.020	-0.005	17.384	-0.231	-0.231	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.023	0.026	17.137	-0.900	-0.900	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.856	-0.923	17.601	-14.202	-14.202	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.037	-0.027	13.980	-0.140	-0.140	0.000	0.000	0.000	0.000
44	A	45	ILE	0	0.004	0.005	12.926	-1.037	-1.037	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.887	0.936	12.862	12.809	12.809	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.071	-0.033	14.618	-0.247	-0.247	0.000	0.000	0.000	0.000
47	A	48	ILE	0	-0.035	-0.015	8.265	-0.436	-0.436	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.929	-0.970	9.824	-22.382	-22.382	0.000	0.000	0.000	0.000
49	A	50	ALA	0	-0.087	-0.041	11.150	-0.023	-0.023	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.046	-0.020	10.092	0.894	0.894	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.975	-0.984	9.160	-24.428	-24.428	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.041	0.024	6.520	-1.165	-1.165	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.073	-0.041	9.359	0.524	0.524	0.000	0.000	0.000	0.000
56	A	57	PHE	0	0.034	0.024	11.909	-0.049	-0.049	0.000	0.000	0.000	0.000
57	A	58	VAL	0	-0.008	-0.003	13.844	-0.457	-0.457	0.000	0.000	0.000	0.000
58	A	59	GLY	0	0.027	0.015	16.650	0.495	0.495	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.029	-0.011	18.586	-0.033	-0.033	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.853	-0.900	21.291	-11.034	-11.034	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.024	-0.024	21.311	-0.061	-0.061	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.089	-0.074	23.909	0.174	0.174	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.838	-0.919	26.403	-11.234	-11.234	0.000	0.000	0.000	0.000
64	A	65	LYS	0	0.008	0.031	24.823	-0.599	-0.599	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.002	0.008	23.850	-0.533	-0.533	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.017	-0.008	21.492	-0.172	-0.172	0.000	0.000	0.000	0.000
67	A	68	PHE	0	0.021	0.000	18.072	-0.801	-0.801	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.859	-0.941	19.040	-14.767	-14.767	0.000	0.000	0.000	0.000
69	A	70	SER	0	-0.022	-0.025	18.489	-0.923	-0.923	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.025	0.011	17.419	-0.797	-0.797	0.000	0.000	0.000	0.000
71	A	72	ILE	0	-0.020	-0.023	13.880	-1.387	-1.387	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.872	-0.921	13.629	-19.005	-19.005	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.861	-0.914	13.812	-19.137	-19.137	0.000	0.000	0.000	0.000
74	A	75	ALA	0	-0.009	-0.016	10.962	-1.366	-1.366	0.000	0.000	0.000	0.000
75	A	76	ALA	0	-0.016	-0.007	9.406	-2.895	-2.895	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-1.000	-0.990	9.462	-22.049	-22.049	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.789	0.865	10.396	18.186	18.186	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.043	-0.027	5.719	-0.752	-0.752	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.003	-0.004	6.074	-3.086	-3.086	0.000	0.000	0.000	0.000
81	A	82	PHE	0	0.029	-0.007	6.934	2.339	2.339	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.817	-0.895	6.382	-45.346	-45.346	0.000	0.000	0.000	0.000
83	A	84	VAL	0	-0.017	-0.012	9.561	2.854	2.854	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.010	0.014	11.643	-0.498	-0.498	0.000	0.000	0.000	0.000
85	A	86	VAL	0	0.005	-0.004	13.450	1.110	1.110	0.000	0.000	0.000	0.000
86	A	87	ASN	0	-0.006	-0.007	16.044	0.087	0.087	0.000	0.000	0.000	0.000
87	A	88	ASN	0	-0.008	-0.020	18.488	0.995	0.995	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.025	0.002	20.272	0.638	0.638	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.004	-0.008	22.551	0.172	0.172	0.000	0.000	0.000	0.000
90	A	91	ILE	0	-0.026	-0.008	26.310	0.027	0.027	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.036	0.004	29.678	0.047	0.047	0.000	0.000	0.000	0.000
92	A	93	GLN	0	-0.055	-0.043	32.700	0.188	0.188	0.000	0.000	0.000	0.000
93	A	94	ILE	0	-0.031	-0.009	35.709	-0.032	-0.032	0.000	0.000	0.000	0.000
94	A	95	LYS	1	0.875	0.930	39.292	7.441	7.441	0.000	0.000	0.000	0.000
95	A	96	PRO	0	0.023	0.020	42.593	-0.077	-0.077	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.001	-0.010	44.530	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	98	LEU	0	-0.022	-0.024	45.593	-0.028	-0.028	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.893	-0.945	46.254	-6.502	-6.502	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.096	-0.037	41.423	-0.090	-0.090	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.018	-0.030	42.966	0.077	0.077	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.849	-0.949	42.331	-7.371	-7.371	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.856	-0.930	40.424	-7.819	-7.819	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.792	-0.848	38.786	-7.745	-7.745	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.023	0.011	37.262	-0.291	-0.291	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.838	0.916	36.456	7.221	7.221	0.000	0.000	0.000	0.000
106	A	107	GLN	0	0.015	0.016	33.776	-0.298	-0.298	0.000	0.000	0.000	0.000
107	A	108	ILE	0	0.008	0.005	32.428	-0.341	-0.341	0.000	0.000	0.000	0.000
108	A	109	TYR	0	0.012	-0.016	31.723	-0.348	-0.348	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.001	0.014	31.203	-0.439	-0.439	0.000	0.000	0.000	0.000
110	A	111	VAL	0	0.034	0.011	27.305	-0.381	-0.381	0.000	0.000	0.000	0.000
111	A	112	ASN	0	-0.041	0.000	26.926	-0.712	-0.712	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.020	-0.008	27.833	-0.137	-0.137	0.000	0.000	0.000	0.000
113	A	114	PHE	0	-0.029	-0.019	27.904	-0.211	-0.211	0.000	0.000	0.000	0.000
114	A	115	SER	0	0.055	0.020	24.471	-0.282	-0.282	0.000	0.000	0.000	0.000
115	A	116	VAL	0	-0.006	0.004	23.094	-0.603	-0.603	0.000	0.000	0.000	0.000
116	A	117	PHE	0	-0.017	-0.016	23.570	-0.362	-0.362	0.000	0.000	0.000	0.000
117	A	118	PHE	0	-0.027	-0.013	24.136	-0.224	-0.224	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.077	0.039	20.085	-0.456	-0.456	0.000	0.000	0.000	0.000
119	A	120	ILE	0	-0.049	-0.038	19.368	-0.811	-0.811	0.000	0.000	0.000	0.000
120	A	121	GLN	0	-0.030	-0.019	20.593	-0.424	-0.424	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.047	0.026	18.918	-0.303	-0.303	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.012	0.005	15.881	-0.764	-0.764	0.000	0.000	0.000	0.000
123	A	124	SER	0	-0.049	-0.019	16.313	-0.834	-0.834	0.000	0.000	0.000	0.000
124	A	125	ARG	1	0.840	0.897	18.412	13.439	13.439	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.844	0.914	12.806	19.639	19.639	0.000	0.000	0.000	0.000
126	A	127	PHE	0	-0.030	-0.010	12.165	-1.113	-1.113	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.815	-0.910	14.410	-17.031	-17.031	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.927	-0.953	15.728	-18.096	-18.096	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.045	-0.015	9.518	-0.511	-0.511	0.000	0.000	0.000	0.000
130	A	131	GLY	0	-0.043	-0.008	11.889	-1.269	-1.269	0.000	0.000	0.000	0.000
131	A	132	VAL	0	-0.053	-0.022	9.239	-0.604	-0.604	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.886	0.941	12.112	19.490	19.490	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.055	0.031	12.645	-1.682	-1.682	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.803	0.915	12.284	23.466	23.466	0.000	0.000	0.000	0.000
135	A	136	ILE	0	-0.003	-0.003	14.739	-0.582	-0.582	0.000	0.000	0.000	0.000
136	A	137	ILE	0	-0.021	-0.003	14.638	0.958	0.958	0.000	0.000	0.000	0.000
137	A	138	ASN	0	0.042	-0.009	18.463	-0.563	-0.563	0.000	0.000	0.000	0.000
138	A	139	ALA	0	0.044	0.036	21.545	0.254	0.254	0.000	0.000	0.000	0.000
139	A	140	ALA	0	0.012	0.010	23.399	0.521	0.521	0.000	0.000	0.000	0.000
140	A	141	SER	0	-0.003	-0.011	26.770	0.099	0.099	0.000	0.000	0.000	0.000
141	A	142	ILE	0	0.074	0.038	29.096	0.080	0.080	0.000	0.000	0.000	0.000
142	A	143	ALA	0	-0.022	-0.017	32.176	0.235	0.235	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.012	-0.005	30.452	0.122	0.122	0.000	0.000	0.000	0.000
144	A	145	ILE	0	-0.043	-0.017	30.976	0.041	0.041	0.000	0.000	0.000	0.000
145	A	146	GLN	0	0.004	0.000	34.437	0.343	0.343	0.000	0.000	0.000	0.000
146	A	147	GLY	0	-0.002	0.000	36.721	-0.154	-0.154	0.000	0.000	0.000	0.000
147	A	148	PHE	0	0.020	-0.002	35.815	0.203	0.203	0.000	0.000	0.000	0.000
148	A	149	PRO	0	0.012	-0.004	39.482	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	150	ILE	0	-0.010	0.006	41.328	-0.090	-0.090	0.000	0.000	0.000	0.000
150	A	151	LEU	0	0.058	0.038	35.257	-0.070	-0.070	0.000	0.000	0.000	0.000
151	A	152	SER	0	0.015	0.023	37.453	-0.248	-0.248	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.060	0.030	37.697	-0.126	-0.126	0.000	0.000	0.000	0.000
153	A	154	TYR	0	0.043	0.019	28.804	-0.164	-0.164	0.000	0.000	0.000	0.000
154	A	155	SER	0	0.016	-0.008	33.408	-0.255	-0.255	0.000	0.000	0.000	0.000
155	A	156	THR	0	-0.053	-0.013	34.495	-0.184	-0.184	0.000	0.000	0.000	0.000
156	A	157	THR	0	0.000	0.004	31.417	-0.234	-0.234	0.000	0.000	0.000	0.000
157	A	158	LYS	1	0.900	0.947	26.319	11.003	11.003	0.000	0.000	0.000	0.000
158	A	159	PHE	0	-0.019	-0.016	30.589	-0.233	-0.233	0.000	0.000	0.000	0.000
159	A	160	ALA	0	-0.021	0.000	32.232	-0.096	-0.096	0.000	0.000	0.000	0.000
160	A	161	VAL	0	0.018	0.017	25.844	-0.187	-0.187	0.000	0.000	0.000	0.000
161	A	162	ARG	1	0.887	0.971	27.735	9.075	9.075	0.000	0.000	0.000	0.000
162	A	163	GLY	0	-0.008	-0.005	29.552	-0.146	-0.146	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.004	-0.001	26.306	-0.052	-0.052	0.000	0.000	0.000	0.000
164	A	165	THR	0	0.010	-0.004	24.077	-0.498	-0.498	0.000	0.000	0.000	0.000
165	A	166	GLN	0	-0.014	-0.013	26.200	-0.185	-0.185	0.000	0.000	0.000	0.000
166	A	167	ALA	0	-0.014	0.010	28.845	0.009	0.009	0.000	0.000	0.000	0.000
167	A	168	ALA	0	0.049	0.013	24.314	-0.072	-0.072	0.000	0.000	0.000	0.000
168	A	169	ALA	0	-0.008	0.015	23.743	-0.415	-0.415	0.000	0.000	0.000	0.000
169	A	170	GLN	0	-0.082	-0.057	24.776	0.026	0.026	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.962	-0.980	26.919	-11.262	-11.262	0.000	0.000	0.000	0.000
171	A	172	LEU	0	-0.036	-0.025	20.984	-0.157	-0.157	0.000	0.000	0.000	0.000
172	A	173	ALA	0	0.062	0.046	22.059	-0.577	-0.577	0.000	0.000	0.000	0.000
173	A	174	PRO	0	-0.074	-0.037	22.749	-0.351	-0.351	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.878	0.956	19.787	14.160	14.160	0.000	0.000	0.000	0.000
175	A	176	GLY	0	-0.076	-0.042	18.794	-0.859	-0.859	0.000	0.000	0.000	0.000
176	A	177	HIS	0	0.014	0.008	16.474	-1.339	-1.339	0.000	0.000	0.000	0.000
177	A	178	THR	0	-0.047	-0.021	16.982	0.963	0.963	0.000	0.000	0.000	0.000
178	A	179	VAL	0	0.008	0.004	18.699	-0.547	-0.547	0.000	0.000	0.000	0.000
179	A	180	ASN	0	-0.005	-0.024	19.602	1.448	1.448	0.000	0.000	0.000	0.000
180	A	181	ALA	0	0.005	0.004	21.588	-0.260	-0.260	0.000	0.000	0.000	0.000
181	A	182	TYR	0	0.030	0.014	19.495	0.103	0.103	0.000	0.000	0.000	0.000
182	A	183	ALA	0	-0.002	-0.010	23.473	0.179	0.179	0.000	0.000	0.000	0.000
183	A	184	PRO	0	0.005	0.013	24.970	0.281	0.281	0.000	0.000	0.000	0.000
184	A	185	GLY	0	0.053	0.012	27.201	0.318	0.318	0.000	0.000	0.000	0.000
185	A	186	ILE	0	-0.045	-0.013	30.234	-0.130	-0.130	0.000	0.000	0.000	0.000
186	A	187	VAL	0	0.003	0.008	25.276	-0.024	-0.024	0.000	0.000	0.000	0.000
187	A	188	GLY	0	0.001	-0.007	28.739	0.147	0.147	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.053	-0.018	25.279	-0.341	-0.341	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.134	0.060	28.240	0.278	0.278	0.000	0.000	0.000	0.000
190	A	191	MET	0	-0.029	0.002	27.519	0.294	0.294	0.000	0.000	0.000	0.000
191	A	192	TRP	0	0.033	-0.011	30.371	0.386	0.386	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.933	-0.954	31.082	-9.115	-9.115	0.000	0.000	0.000	0.000
193	A	194	GLN	0	-0.019	-0.011	32.903	0.082	0.082	0.000	0.000	0.000	0.000
194	A	195	ILE	0	-0.010	-0.015	32.968	0.272	0.272	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.792	-0.888	36.397	-7.436	-7.436	0.000	0.000	0.000	0.000
196	A	197	ALA	0	0.060	0.026	38.123	0.257	0.257	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.818	-0.900	39.066	-7.192	-7.192	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.027	-0.013	39.417	0.201	0.201	0.000	0.000	0.000	0.000
199	A	200	SER	0	-0.080	-0.039	42.224	0.203	0.203	0.000	0.000	0.000	0.000
200	A	201	LYS	1	0.783	0.866	42.712	7.348	7.348	0.000	0.000	0.000	0.000
201	A	202	ILE	0	-0.041	-0.007	43.217	0.165	0.165	0.000	0.000	0.000	0.000
202	A	203	ASN	0	-0.044	-0.046	44.632	0.189	0.189	0.000	0.000	0.000	0.000
203	A	204	GLY	0	0.009	0.015	47.898	0.110	0.110	0.000	0.000	0.000	0.000
204	A	205	LYS	1	0.777	0.882	45.402	6.797	6.797	0.000	0.000	0.000	0.000
205	A	206	PRO	0	0.002	0.010	45.751	-0.075	-0.075	0.000	0.000	0.000	0.000
206	A	207	ILE	0	0.041	0.014	39.882	-0.097	-0.097	0.000	0.000	0.000	0.000
207	A	208	GLY	0	-0.020	-0.013	38.846	0.038	0.038	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.875	-0.936	39.882	-7.032	-7.032	0.000	0.000	0.000	0.000
209	A	210	ASN	0	0.041	0.032	40.414	0.124	0.124	0.000	0.000	0.000	0.000
210	A	211	PHE	0	0.010	0.001	32.348	-0.077	-0.077	0.000	0.000	0.000	0.000
211	A	212	LYS	1	0.839	0.922	37.396	7.029	7.029	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-0.843	-0.898	39.739	-6.929	-6.929	0.000	0.000	0.000	0.000
213	A	214	TYR	0	-0.009	-0.013	37.279	0.045	0.045	0.000	0.000	0.000	0.000
214	A	215	SER	0	0.009	-0.015	35.757	-0.245	-0.245	0.000	0.000	0.000	0.000
215	A	216	SER	0	-0.107	-0.053	37.209	-0.020	-0.020	0.000	0.000	0.000	0.000
216	A	217	SER	0	-0.020	-0.010	38.867	0.059	0.059	0.000	0.000	0.000	0.000
217	A	218	ILE	0	-0.035	0.001	33.147	-0.055	-0.055	0.000	0.000	0.000	0.000
218	A	219	ALA	0	0.026	0.016	35.993	0.120	0.120	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.061	-0.034	30.808	0.081	0.081	0.000	0.000	0.000	0.000
220	A	221	GLY	0	-0.027	-0.008	34.819	-0.046	-0.046	0.000	0.000	0.000	0.000
221	A	222	ARG	1	0.733	0.836	27.140	10.569	10.569	0.000	0.000	0.000	0.000
222	A	223	PRO	0	0.042	0.025	32.016	-0.107	-0.107	0.000	0.000	0.000	0.000
223	A	224	SER	0	-0.049	-0.039	26.767	-0.231	-0.231	0.000	0.000	0.000	0.000
224	A	225	VAL	0	0.018	-0.008	24.611	0.192	0.192	0.000	0.000	0.000	0.000
225	A	226	PRO	0	0.005	-0.020	20.934	-0.173	-0.173	0.000	0.000	0.000	0.000
226	A	227	GLU	-1	-0.885	-0.932	19.955	-13.672	-13.672	0.000	0.000	0.000	0.000
227	A	228	ASP	-1	-0.727	-0.807	20.692	-11.621	-11.621	0.000	0.000	0.000	0.000
228	A	229	VAL	0	-0.033	-0.020	20.997	-0.152	-0.152	0.000	0.000	0.000	0.000
229	A	230	ALA	0	0.026	0.014	16.635	-0.439	-0.439	0.000	0.000	0.000	0.000
230	A	231	GLY	0	0.018	0.016	17.034	-0.901	-0.901	0.000	0.000	0.000	0.000
231	A	232	LEU	0	-0.035	-0.014	18.635	-0.383	-0.383	0.000	0.000	0.000	0.000
232	A	233	VAL	0	0.006	-0.011	14.804	-0.386	-0.386	0.000	0.000	0.000	0.000
233	A	234	SER	0	-0.030	-0.029	13.699	-0.718	-0.718	0.000	0.000	0.000	0.000
234	A	235	PHE	0	-0.021	-0.008	14.229	-0.929	-0.929	0.000	0.000	0.000	0.000
235	A	236	LEU	0	-0.037	-0.029	16.129	-0.484	-0.484	0.000	0.000	0.000	0.000
236	A	237	ALA	0	0.036	0.032	11.167	-0.222	-0.222	0.000	0.000	0.000	0.000
237	A	238	SER	0	-0.027	-0.017	11.574	-1.525	-1.525	0.000	0.000	0.000	0.000
238	A	239	GLU	-1	-0.834	-0.931	10.777	-24.992	-24.992	0.000	0.000	0.000	0.000
239	A	240	ASN	0	-0.049	-0.021	13.471	0.994	0.994	0.000	0.000	0.000	0.000
240	A	241	SER	0	-0.024	-0.005	16.015	1.044	1.044	0.000	0.000	0.000	0.000
241	A	242	ASN	0	-0.009	-0.026	13.876	0.304	0.304	0.000	0.000	0.000	0.000
242	A	243	TYR	0	-0.080	-0.030	17.682	0.417	0.417	0.000	0.000	0.000	0.000
243	A	244	VAL	0	-0.013	0.001	20.542	0.884	0.884	0.000	0.000	0.000	0.000
244	A	245	THR	0	0.054	0.030	20.891	-0.799	-0.799	0.000	0.000	0.000	0.000
245	A	246	GLY	0	0.012	0.005	23.198	0.631	0.631	0.000	0.000	0.000	0.000
246	A	247	GLN	0	-0.074	-0.038	24.582	0.813	0.813	0.000	0.000	0.000	0.000
247	A	248	VAL	0	0.001	-0.010	24.765	-0.450	-0.450	0.000	0.000	0.000	0.000
248	A	249	MET	0	-0.010	0.007	23.385	0.261	0.261	0.000	0.000	0.000	0.000
249	A	250	LEU	0	-0.001	0.003	25.740	-0.256	-0.256	0.000	0.000	0.000	0.000
250	A	251	VAL	0	-0.016	-0.017	23.475	-0.178	-0.178	0.000	0.000	0.000	0.000
251	A	252	ASP	-1	-0.742	-0.888	26.776	-9.696	-9.696	0.000	0.000	0.000	0.000
252	A	253	GLY	0	0.020	0.015	29.835	0.237	0.237	0.000	0.000	0.000	0.000
253	A	254	GLY	0	0.006	0.003	31.421	0.258	0.258	0.000	0.000	0.000	0.000
254	A	255	MET	0	-0.071	-0.018	34.021	0.150	0.150	0.000	0.000	0.000	0.000
255	A	256	LEU	0	-0.073	-0.040	34.174	0.279	0.279	0.000	0.000	0.000	0.000
256	A	257	TYR	0	-0.022	-0.027	34.244	-0.186	-0.186	0.000	0.000	0.000	0.000
257	A	258	ASN	-1	-0.911	-0.936	32.767	-8.847	-8.847	0.000	0.000	0.000	0.000

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