FMO DATABASE

FMODB ID: GVY81

Calculation Name: 2B4R-O-Xray547

Preferred Name: Glyceraldehyde-3-phosphate dehydrogenase

Target Type: SINGLE PROTEIN

Ligand Name: nicotinamide-adenine-dinucleotide | 4-(2-aminoethyl)benzenesulfonyl fluoride | glycerol

Ligand 3-letter code: NAD | AES | GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2B4R

Chain ID: O

ChEMBL ID: CHEMBL3559677

UniProt ID: Q8T6B1

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	334
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4983624.106398
FMO2-HF: Nuclear repulsion	4856002.05992
FMO2-HF: Total energy	-127622.046478
FMO2-MP2: Total energy	-127993.036746

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:3:ALA)

Summations of interaction energy for fragment #1(A:3:ALA)

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.
-83.532	-78.248	13.682	-10.16	-8.806	-0.121

Interaction energy analysis for fragmet #1(A:3:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.744 / q_NPA : 0.864

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	5	LYS	1	0.888	0.957	3.775	45.290	46.430	-0.001	-0.541	-0.599	0.000
24	A	26	LYS	1	0.920	0.950	4.575	36.570	36.687	-0.001	-0.043	-0.074	0.000
25	A	27	ASP	-1	-0.731	-0.853	2.201	-81.144	-78.322	3.718	-3.290	-3.250	-0.039
26	A	28	ILE	0	-0.063	-0.019	1.896	-30.893	-30.672	9.933	-6.190	-3.963	-0.078
27	A	29	GLU	-1	-0.830	-0.900	3.007	-53.160	-52.156	0.034	-0.089	-0.949	-0.004
28	A	30	VAL	0	-0.020	-0.012	4.434	2.632	2.612	-0.001	-0.007	0.029	0.000
4	A	6	LEU	0	0.015	0.000	6.168	5.633	5.633	0.000	0.000	0.000	0.000
5	A	7	GLY	0	0.038	0.019	8.736	0.596	0.596	0.000	0.000	0.000	0.000
6	A	8	ILE	0	-0.043	-0.020	12.056	0.186	0.186	0.000	0.000	0.000	0.000
7	A	9	ASN	0	0.012	-0.009	14.863	0.884	0.884	0.000	0.000	0.000	0.000
8	A	10	GLY	0	0.034	0.020	18.598	0.339	0.339	0.000	0.000	0.000	0.000
9	A	11	PHE	0	0.032	0.001	15.294	-0.493	-0.493	0.000	0.000	0.000	0.000
10	A	12	GLY	0	0.018	0.008	19.953	0.552	0.552	0.000	0.000	0.000	0.000
11	A	13	ARG	1	0.686	0.780	20.611	12.683	12.683	0.000	0.000	0.000	0.000
12	A	14	ILE	0	0.063	0.033	17.502	-0.475	-0.475	0.000	0.000	0.000	0.000
13	A	15	GLY	0	0.058	0.036	16.657	-1.004	-1.004	0.000	0.000	0.000	0.000
14	A	16	ARG	1	0.865	0.910	15.644	13.034	13.034	0.000	0.000	0.000	0.000
15	A	17	LEU	0	-0.017	-0.003	16.295	-0.761	-0.761	0.000	0.000	0.000	0.000
16	A	18	VAL	0	0.024	0.008	12.094	-0.933	-0.933	0.000	0.000	0.000	0.000
17	A	19	PHE	0	0.035	0.008	11.645	-2.344	-2.344	0.000	0.000	0.000	0.000
18	A	20	ARG	1	0.836	0.911	11.618	14.504	14.504	0.000	0.000	0.000	0.000
19	A	21	ALA	0	-0.016	0.001	12.542	-0.147	-0.147	0.000	0.000	0.000	0.000
20	A	22	ALA	0	-0.002	-0.013	7.663	-1.618	-1.618	0.000	0.000	0.000	0.000
21	A	23	PHE	0	0.003	0.003	7.845	-3.569	-3.569	0.000	0.000	0.000	0.000
22	A	24	GLY	0	0.011	0.016	10.135	0.120	0.120	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.721	0.839	6.110	34.486	34.486	0.000	0.000	0.000	0.000
29	A	31	VAL	0	-0.002	0.004	7.086	0.831	0.831	0.000	0.000	0.000	0.000
30	A	32	ALA	0	-0.006	-0.005	9.659	2.526	2.526	0.000	0.000	0.000	0.000
31	A	33	ILE	0	-0.021	-0.002	13.136	-0.757	-0.757	0.000	0.000	0.000	0.000
32	A	34	ASN	0	0.000	-0.010	15.913	0.841	0.841	0.000	0.000	0.000	0.000
33	A	35	ASP	-1	-0.803	-0.920	19.368	-13.584	-13.584	0.000	0.000	0.000	0.000
34	A	36	PRO	0	-0.019	0.007	22.392	0.328	0.328	0.000	0.000	0.000	0.000
35	A	37	PHE	0	-0.078	-0.044	25.766	0.757	0.757	0.000	0.000	0.000	0.000
36	A	38	MET	0	-0.097	-0.024	22.812	0.045	0.045	0.000	0.000	0.000	0.000
37	A	39	ASP	-1	-0.802	-0.895	24.554	-11.542	-11.542	0.000	0.000	0.000	0.000
38	A	40	LEU	0	0.027	0.023	20.520	-0.309	-0.309	0.000	0.000	0.000	0.000
39	A	41	ASN	0	0.051	0.018	23.393	-0.667	-0.667	0.000	0.000	0.000	0.000
40	A	42	HIS	0	0.017	0.005	25.565	-0.257	-0.257	0.000	0.000	0.000	0.000
41	A	43	LEU	0	0.020	0.009	18.204	-0.124	-0.124	0.000	0.000	0.000	0.000
42	A	44	CYS	0	-0.006	0.000	21.039	-0.617	-0.617	0.000	0.000	0.000	0.000
43	A	45	TYR	0	-0.053	-0.013	22.081	-0.075	-0.075	0.000	0.000	0.000	0.000
44	A	46	LEU	0	0.003	-0.020	23.440	-0.100	-0.100	0.000	0.000	0.000	0.000
45	A	47	LEU	0	-0.017	0.013	16.045	-0.209	-0.209	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.878	0.958	20.177	13.003	13.003	0.000	0.000	0.000	0.000
47	A	49	TYR	0	0.003	-0.005	22.063	0.075	0.075	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.719	-0.841	22.666	-13.742	-13.742	0.000	0.000	0.000	0.000
49	A	51	SER	0	-0.033	-0.024	24.823	0.042	0.042	0.000	0.000	0.000	0.000
50	A	52	VAL	0	-0.042	-0.002	25.526	0.389	0.389	0.000	0.000	0.000	0.000
51	A	53	HIS	0	-0.023	-0.015	21.649	-0.289	-0.289	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.059	0.047	23.043	-0.366	-0.366	0.000	0.000	0.000	0.000
53	A	55	GLN	0	-0.019	-0.023	23.128	-0.076	-0.076	0.000	0.000	0.000	0.000
54	A	56	PHE	0	-0.010	-0.003	13.913	-0.406	-0.406	0.000	0.000	0.000	0.000
55	A	57	PRO	0	-0.037	-0.005	16.281	0.499	0.499	0.000	0.000	0.000	0.000
56	A	58	CYS	0	-0.062	-0.030	14.621	-0.636	-0.636	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.854	-0.918	17.910	-13.158	-13.158	0.000	0.000	0.000	0.000
58	A	60	VAL	0	-0.057	-0.027	17.779	-0.813	-0.813	0.000	0.000	0.000	0.000
59	A	61	THR	0	0.005	-0.007	19.375	0.821	0.821	0.000	0.000	0.000	0.000
60	A	62	HIS	0	0.012	-0.031	19.666	-0.992	-0.992	0.000	0.000	0.000	0.000
61	A	63	ALA	0	0.047	0.030	20.800	0.702	0.702	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.877	-0.928	20.969	-14.764	-14.764	0.000	0.000	0.000	0.000
63	A	65	GLY	0	0.007	0.003	22.194	-0.063	-0.063	0.000	0.000	0.000	0.000
64	A	66	PHE	0	-0.050	-0.029	15.653	-0.593	-0.593	0.000	0.000	0.000	0.000
65	A	67	LEU	0	0.009	0.003	14.823	0.701	0.701	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.015	-0.012	15.722	-1.183	-1.183	0.000	0.000	0.000	0.000
67	A	69	ILE	0	-0.026	-0.020	12.884	0.682	0.682	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.036	0.022	13.888	-1.292	-1.292	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.930	-0.959	14.164	-17.408	-17.408	0.000	0.000	0.000	0.000
70	A	72	LYS	1	0.846	0.913	6.379	37.940	37.940	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.871	0.942	12.415	17.551	17.551	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.028	-0.011	10.813	-2.172	-2.172	0.000	0.000	0.000	0.000
73	A	75	SER	0	0.008	0.003	13.178	1.898	1.898	0.000	0.000	0.000	0.000
74	A	76	VAL	0	-0.019	-0.018	15.612	-0.707	-0.707	0.000	0.000	0.000	0.000
75	A	77	PHE	0	-0.022	-0.004	16.228	0.345	0.345	0.000	0.000	0.000	0.000
76	A	78	ALA	0	0.061	0.016	20.869	-0.044	-0.044	0.000	0.000	0.000	0.000
77	A	79	GLU	-1	-0.855	-0.926	23.238	-12.547	-12.547	0.000	0.000	0.000	0.000
78	A	80	LYS	1	0.871	0.926	24.713	10.257	10.257	0.000	0.000	0.000	0.000
79	A	81	ASP	-1	-0.835	-0.913	26.761	-11.754	-11.754	0.000	0.000	0.000	0.000
80	A	82	PRO	0	0.014	-0.016	21.871	-0.265	-0.265	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.039	-0.018	22.168	-0.565	-0.565	0.000	0.000	0.000	0.000
82	A	84	GLN	0	-0.050	-0.018	24.436	-0.031	-0.031	0.000	0.000	0.000	0.000
83	A	85	ILE	0	-0.007	0.026	18.222	-0.057	-0.057	0.000	0.000	0.000	0.000
84	A	86	PRO	0	-0.002	0.017	18.843	-0.394	-0.394	0.000	0.000	0.000	0.000
85	A	87	TRP	0	0.021	-0.026	14.728	-1.502	-1.502	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.017	0.017	14.085	-1.644	-1.644	0.000	0.000	0.000	0.000
87	A	89	LYS	1	0.901	0.941	14.568	14.118	14.118	0.000	0.000	0.000	0.000
88	A	90	CYS	0	-0.055	-0.014	12.615	-0.143	-0.143	0.000	0.000	0.000	0.000
89	A	91	GLN	0	-0.049	-0.024	9.639	-4.724	-4.724	0.000	0.000	0.000	0.000
90	A	92	VAL	0	-0.026	-0.005	9.268	-3.171	-3.171	0.000	0.000	0.000	0.000
91	A	93	ASP	-1	-0.815	-0.912	6.502	-39.580	-39.580	0.000	0.000	0.000	0.000
92	A	94	VAL	0	-0.004	-0.008	9.812	2.986	2.986	0.000	0.000	0.000	0.000
93	A	95	VAL	0	0.000	-0.001	11.469	-1.120	-1.120	0.000	0.000	0.000	0.000
94	A	96	CYS	0	0.007	0.003	13.393	0.945	0.945	0.000	0.000	0.000	0.000
95	A	97	GLU	-1	-0.751	-0.832	14.964	-14.345	-14.345	0.000	0.000	0.000	0.000
96	A	98	SER	0	0.010	-0.009	18.439	0.050	0.050	0.000	0.000	0.000	0.000
97	A	99	THR	0	-0.052	-0.050	20.178	0.840	0.840	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.000	0.011	23.530	0.583	0.583	0.000	0.000	0.000	0.000
99	A	101	VAL	0	-0.032	-0.039	25.709	0.572	0.572	0.000	0.000	0.000	0.000
100	A	102	PHE	0	0.010	-0.006	23.556	0.447	0.447	0.000	0.000	0.000	0.000
101	A	103	LEU	0	-0.024	-0.014	23.468	-0.287	-0.287	0.000	0.000	0.000	0.000
102	A	104	THR	0	0.008	-0.020	25.704	0.399	0.399	0.000	0.000	0.000	0.000
103	A	105	LYS	1	0.899	0.955	24.647	11.634	11.634	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.830	-0.905	25.647	-11.178	-11.178	0.000	0.000	0.000	0.000
105	A	107	LEU	0	-0.020	0.013	26.616	-0.194	-0.194	0.000	0.000	0.000	0.000
106	A	108	ALA	0	0.035	0.025	21.474	-0.315	-0.315	0.000	0.000	0.000	0.000
107	A	109	SER	0	-0.010	-0.028	21.747	-0.611	-0.611	0.000	0.000	0.000	0.000
108	A	110	SER	0	-0.058	-0.047	23.455	-0.102	-0.102	0.000	0.000	0.000	0.000
109	A	111	HIS	0	0.074	0.028	18.288	-0.420	-0.420	0.000	0.000	0.000	0.000
110	A	112	LEU	0	-0.012	-0.001	17.897	-0.523	-0.523	0.000	0.000	0.000	0.000
111	A	113	LYS	1	0.848	0.934	19.939	12.503	12.503	0.000	0.000	0.000	0.000
112	A	114	GLY	0	0.065	0.047	20.291	0.222	0.222	0.000	0.000	0.000	0.000
113	A	115	GLY	0	-0.029	-0.021	17.942	-0.646	-0.646	0.000	0.000	0.000	0.000
114	A	116	ALA	0	-0.024	-0.008	14.410	-1.205	-1.205	0.000	0.000	0.000	0.000
115	A	117	LYS	1	0.885	0.953	9.882	27.012	27.012	0.000	0.000	0.000	0.000
116	A	118	LYS	1	0.832	0.915	12.668	23.218	23.218	0.000	0.000	0.000	0.000
117	A	119	VAL	0	-0.042	-0.012	14.827	-0.676	-0.676	0.000	0.000	0.000	0.000
118	A	120	ILE	0	0.029	0.021	12.767	0.686	0.686	0.000	0.000	0.000	0.000
119	A	121	MET	0	-0.058	-0.004	16.568	0.209	0.209	0.000	0.000	0.000	0.000
120	A	122	SER	0	-0.025	-0.024	18.240	-0.087	-0.087	0.000	0.000	0.000	0.000
121	A	123	ALA	0	0.009	0.002	19.581	0.577	0.577	0.000	0.000	0.000	0.000
122	A	124	PRO	0	-0.031	-0.003	23.008	-0.274	-0.274	0.000	0.000	0.000	0.000
123	A	125	PRO	0	0.011	0.022	24.918	0.027	0.027	0.000	0.000	0.000	0.000
124	A	126	LYS	1	0.809	0.909	26.516	11.555	11.555	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.747	-0.846	27.332	-11.558	-11.558	0.000	0.000	0.000	0.000
126	A	128	ASP	-1	-0.892	-0.945	28.940	-11.034	-11.034	0.000	0.000	0.000	0.000
127	A	129	THR	0	-0.103	-0.076	22.753	-0.350	-0.350	0.000	0.000	0.000	0.000
128	A	130	PRO	0	-0.016	-0.003	21.563	0.151	0.151	0.000	0.000	0.000	0.000
129	A	131	ILE	0	-0.009	-0.002	21.940	-0.548	-0.548	0.000	0.000	0.000	0.000
130	A	132	TYR	0	-0.029	-0.040	18.701	0.275	0.275	0.000	0.000	0.000	0.000
131	A	133	VAL	0	0.013	0.003	19.879	-0.185	-0.185	0.000	0.000	0.000	0.000
132	A	134	MET	0	-0.005	0.011	13.424	0.419	0.419	0.000	0.000	0.000	0.000
133	A	135	GLY	0	0.007	0.000	18.048	0.466	0.466	0.000	0.000	0.000	0.000
134	A	136	ILE	0	-0.063	-0.030	20.136	0.703	0.703	0.000	0.000	0.000	0.000
135	A	137	ASN	0	0.053	0.010	21.566	-0.035	-0.035	0.000	0.000	0.000	0.000
136	A	138	HIS	0	0.049	0.031	14.986	0.805	0.805	0.000	0.000	0.000	0.000
137	A	139	HIS	0	0.032	0.004	15.468	-0.772	-0.772	0.000	0.000	0.000	0.000
138	A	140	GLN	0	-0.037	-0.017	18.428	0.267	0.267	0.000	0.000	0.000	0.000
139	A	141	TYR	0	-0.027	-0.002	14.103	0.022	0.022	0.000	0.000	0.000	0.000
140	A	142	ASP	-1	-0.824	-0.910	17.679	-14.955	-14.955	0.000	0.000	0.000	0.000
141	A	143	THR	0	0.061	0.022	13.904	-0.412	-0.412	0.000	0.000	0.000	0.000
142	A	144	LYS	1	0.954	0.983	16.430	12.955	12.955	0.000	0.000	0.000	0.000
143	A	145	GLN	0	-0.046	-0.015	18.850	0.345	0.345	0.000	0.000	0.000	0.000
144	A	146	LEU	0	0.022	0.026	16.532	-0.843	-0.843	0.000	0.000	0.000	0.000
145	A	147	ILE	0	-0.017	-0.002	17.618	-0.613	-0.613	0.000	0.000	0.000	0.000
146	A	148	VAL	0	0.024	0.016	16.731	0.707	0.707	0.000	0.000	0.000	0.000
147	A	149	SER	0	-0.001	-0.015	19.582	-0.110	-0.110	0.000	0.000	0.000	0.000
148	A	150	ASN	0	0.052	0.023	17.039	-0.505	-0.505	0.000	0.000	0.000	0.000
149	A	151	ALA	0	0.048	0.016	19.231	0.371	0.371	0.000	0.000	0.000	0.000
150	A	152	SER	0	-0.013	-0.001	22.524	-0.117	-0.117	0.000	0.000	0.000	0.000
151	A	153	CYS	-1	-0.729	-0.744	23.065	-12.368	-12.368	0.000	0.000	0.000	0.000
152	A	154	THR	0	0.029	-0.035	24.041	0.147	0.147	0.000	0.000	0.000	0.000
153	A	155	THR	0	-0.072	-0.032	25.090	0.225	0.225	0.000	0.000	0.000	0.000
154	A	156	ASN	0	-0.034	-0.029	20.251	-0.423	-0.423	0.000	0.000	0.000	0.000
155	A	157	CYS	0	0.005	0.036	23.462	0.043	0.043	0.000	0.000	0.000	0.000
156	A	158	LEU	0	0.029	0.021	26.242	0.193	0.193	0.000	0.000	0.000	0.000
157	A	159	ALA	0	-0.003	0.001	25.344	0.259	0.259	0.000	0.000	0.000	0.000
158	A	160	PRO	0	0.007	0.000	23.690	0.191	0.191	0.000	0.000	0.000	0.000
159	A	161	LEU	0	0.017	0.023	26.426	0.233	0.233	0.000	0.000	0.000	0.000
160	A	162	ALA	0	0.002	-0.016	29.981	0.296	0.296	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.879	0.919	25.725	11.633	11.633	0.000	0.000	0.000	0.000
162	A	164	VAL	0	0.022	0.019	28.616	0.248	0.248	0.000	0.000	0.000	0.000
163	A	165	ILE	0	0.004	0.005	31.151	0.326	0.326	0.000	0.000	0.000	0.000
164	A	166	ASN	0	-0.005	-0.011	33.076	0.578	0.578	0.000	0.000	0.000	0.000
165	A	167	ASP	-1	-0.845	-0.903	29.692	-10.407	-10.407	0.000	0.000	0.000	0.000
166	A	168	ARG	1	0.852	0.933	33.422	8.574	8.574	0.000	0.000	0.000	0.000
167	A	169	PHE	0	-0.022	-0.024	36.072	0.266	0.266	0.000	0.000	0.000	0.000
168	A	170	GLY	0	0.018	0.030	37.436	0.254	0.254	0.000	0.000	0.000	0.000
169	A	171	ILE	0	0.008	-0.002	34.903	0.210	0.210	0.000	0.000	0.000	0.000
170	A	172	VAL	0	-0.040	-0.012	38.932	0.027	0.027	0.000	0.000	0.000	0.000
171	A	173	GLU	-1	-0.851	-0.915	40.391	-7.155	-7.155	0.000	0.000	0.000	0.000
172	A	174	GLY	0	0.039	0.004	38.762	0.008	0.008	0.000	0.000	0.000	0.000
173	A	175	LEU	0	-0.051	-0.018	39.048	-0.066	-0.066	0.000	0.000	0.000	0.000
174	A	176	MET	0	-0.035	-0.001	32.837	-0.167	-0.167	0.000	0.000	0.000	0.000
175	A	177	THR	0	0.006	0.005	36.646	0.151	0.151	0.000	0.000	0.000	0.000
176	A	178	THR	0	-0.027	-0.026	31.200	-0.135	-0.135	0.000	0.000	0.000	0.000
177	A	179	VAL	0	0.020	0.020	34.336	0.201	0.201	0.000	0.000	0.000	0.000
178	A	180	HIS	1	0.783	0.816	27.665	10.703	10.703	0.000	0.000	0.000	0.000
179	A	181	ALA	0	0.049	0.037	29.133	0.275	0.275	0.000	0.000	0.000	0.000
180	A	182	SER	0	-0.004	-0.005	31.081	0.035	0.035	0.000	0.000	0.000	0.000
181	A	183	THR	0	-0.015	-0.026	28.051	-0.374	-0.374	0.000	0.000	0.000	0.000
182	A	184	ALA	0	-0.003	-0.013	28.105	0.312	0.312	0.000	0.000	0.000	0.000
183	A	185	ASN	0	-0.053	-0.022	30.008	-0.073	-0.073	0.000	0.000	0.000	0.000
184	A	186	GLN	0	0.012	0.014	32.336	0.066	0.066	0.000	0.000	0.000	0.000
185	A	187	LEU	0	-0.021	0.014	35.102	-0.175	-0.175	0.000	0.000	0.000	0.000
186	A	188	VAL	0	0.031	0.015	36.586	0.046	0.046	0.000	0.000	0.000	0.000
187	A	189	VAL	0	0.028	0.013	38.864	0.153	0.153	0.000	0.000	0.000	0.000
188	A	190	ASP	-1	-0.781	-0.862	41.916	-7.270	-7.270	0.000	0.000	0.000	0.000
189	A	191	GLY	0	0.012	0.005	43.076	0.115	0.115	0.000	0.000	0.000	0.000
190	A	192	PRO	0	-0.019	-0.005	42.375	-0.049	-0.049	0.000	0.000	0.000	0.000
191	A	193	SER	0	0.030	-0.013	38.470	-0.103	-0.103	0.000	0.000	0.000	0.000
192	A	194	LYS	1	0.975	0.971	32.742	9.775	9.775	0.000	0.000	0.000	0.000
193	A	195	GLY	0	0.004	-0.005	37.384	-0.121	-0.121	0.000	0.000	0.000	0.000
194	A	196	GLY	0	0.019	0.027	39.047	0.100	0.100	0.000	0.000	0.000	0.000
195	A	197	LYS	1	0.966	0.988	35.503	9.054	9.054	0.000	0.000	0.000	0.000
196	A	198	ASP	-1	-0.800	-0.889	36.485	-8.801	-8.801	0.000	0.000	0.000	0.000
197	A	199	TRP	0	0.015	-0.007	39.260	-0.033	-0.033	0.000	0.000	0.000	0.000
198	A	200	ARG	1	0.927	0.983	40.546	7.452	7.452	0.000	0.000	0.000	0.000
199	A	201	ALA	0	0.011	0.002	36.081	0.000	0.000	0.000	0.000	0.000	0.000
200	A	202	GLY	0	0.004	0.005	38.108	-0.122	-0.122	0.000	0.000	0.000	0.000
201	A	203	ARG	1	0.839	0.896	40.424	7.202	7.202	0.000	0.000	0.000	0.000
202	A	204	CYS	0	-0.071	-0.027	40.180	-0.203	-0.203	0.000	0.000	0.000	0.000
203	A	205	ALA	0	0.046	0.008	36.419	0.073	0.073	0.000	0.000	0.000	0.000
204	A	206	LEU	0	-0.019	-0.012	37.763	-0.082	-0.082	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.008	-0.012	39.999	0.104	0.104	0.000	0.000	0.000	0.000
206	A	208	ASN	0	-0.068	-0.026	41.876	0.259	0.259	0.000	0.000	0.000	0.000
207	A	209	ILE	0	0.057	0.038	40.538	-0.226	-0.226	0.000	0.000	0.000	0.000
208	A	210	ILE	0	-0.031	-0.018	38.190	0.181	0.181	0.000	0.000	0.000	0.000
209	A	211	PRO	0	-0.044	-0.018	38.702	-0.211	-0.211	0.000	0.000	0.000	0.000
210	A	212	ALA	0	-0.009	-0.010	36.111	0.038	0.038	0.000	0.000	0.000	0.000
211	A	213	SER	0	0.014	0.008	37.314	0.086	0.086	0.000	0.000	0.000	0.000
212	A	214	THR	0	0.017	-0.001	31.455	-0.309	-0.309	0.000	0.000	0.000	0.000
213	A	215	GLY	0	0.027	0.023	32.212	0.175	0.175	0.000	0.000	0.000	0.000
214	A	216	ALA	0	-0.025	-0.011	29.037	-0.095	-0.095	0.000	0.000	0.000	0.000
215	A	217	ALA	0	0.082	0.040	29.693	-0.262	-0.262	0.000	0.000	0.000	0.000
216	A	218	LYS	1	0.994	1.000	32.457	8.923	8.923	0.000	0.000	0.000	0.000
217	A	219	ALA	0	-0.028	-0.016	27.738	-0.013	-0.013	0.000	0.000	0.000	0.000
218	A	220	VAL	0	0.054	0.028	28.429	-0.375	-0.375	0.000	0.000	0.000	0.000
219	A	221	GLY	0	0.037	0.032	29.560	-0.116	-0.116	0.000	0.000	0.000	0.000
220	A	222	LYS	1	0.809	0.887	27.626	10.609	10.609	0.000	0.000	0.000	0.000
221	A	223	VAL	0	-0.002	0.008	23.860	-0.160	-0.160	0.000	0.000	0.000	0.000
222	A	224	LEU	0	0.027	0.020	26.238	-0.236	-0.236	0.000	0.000	0.000	0.000
223	A	225	PRO	0	-0.013	0.001	28.296	0.380	0.380	0.000	0.000	0.000	0.000
224	A	226	GLU	-1	-0.845	-0.931	30.811	-9.963	-9.963	0.000	0.000	0.000	0.000
225	A	227	LEU	0	-0.014	-0.013	31.873	0.314	0.314	0.000	0.000	0.000	0.000
226	A	228	ASN	0	-0.061	-0.028	33.812	-0.120	-0.120	0.000	0.000	0.000	0.000
227	A	229	GLY	0	-0.054	-0.024	35.107	0.230	0.230	0.000	0.000	0.000	0.000
228	A	230	LYS	1	0.823	0.912	36.963	8.246	8.246	0.000	0.000	0.000	0.000
229	A	231	LEU	0	0.027	0.021	33.183	0.063	0.063	0.000	0.000	0.000	0.000
230	A	232	THR	0	-0.038	-0.030	36.129	-0.180	-0.180	0.000	0.000	0.000	0.000
231	A	233	GLY	0	0.040	0.006	36.345	0.023	0.023	0.000	0.000	0.000	0.000
232	A	234	VAL	0	-0.044	-0.008	37.176	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	235	ALA	0	0.005	-0.011	34.014	-0.222	-0.222	0.000	0.000	0.000	0.000
234	A	236	PHE	0	0.008	0.001	35.966	0.282	0.282	0.000	0.000	0.000	0.000
235	A	237	ARG	1	0.866	0.937	32.235	9.249	9.249	0.000	0.000	0.000	0.000
236	A	238	VAL	0	0.055	0.029	35.037	0.353	0.353	0.000	0.000	0.000	0.000
237	A	239	PRO	0	0.016	0.030	35.055	-0.351	-0.351	0.000	0.000	0.000	0.000
238	A	240	ILE	0	0.006	0.006	31.450	0.082	0.082	0.000	0.000	0.000	0.000
239	A	241	GLY	0	0.000	0.002	30.402	-0.118	-0.118	0.000	0.000	0.000	0.000
240	A	242	THR	0	-0.047	-0.053	24.771	-0.220	-0.220	0.000	0.000	0.000	0.000
241	A	243	VAL	0	-0.014	0.012	26.598	0.301	0.301	0.000	0.000	0.000	0.000
242	A	244	SER	0	-0.028	-0.021	28.229	0.505	0.505	0.000	0.000	0.000	0.000
243	A	245	VAL	0	0.007	0.003	29.781	-0.226	-0.226	0.000	0.000	0.000	0.000
244	A	246	VAL	0	-0.037	-0.024	30.173	0.210	0.210	0.000	0.000	0.000	0.000
245	A	247	ASP	-1	-0.784	-0.873	32.748	-8.084	-8.084	0.000	0.000	0.000	0.000
246	A	248	LEU	0	0.007	-0.005	33.882	0.010	0.010	0.000	0.000	0.000	0.000
247	A	249	VAL	0	0.009	0.012	36.621	0.113	0.113	0.000	0.000	0.000	0.000
248	A	250	CYS	0	-0.048	-0.026	38.307	-0.097	-0.097	0.000	0.000	0.000	0.000
249	A	251	ARG	1	0.922	0.950	40.449	7.028	7.028	0.000	0.000	0.000	0.000
250	A	252	LEU	0	0.011	0.007	38.884	-0.157	-0.157	0.000	0.000	0.000	0.000
251	A	253	GLN	0	-0.028	-0.018	41.171	0.103	0.103	0.000	0.000	0.000	0.000
252	A	254	LYS	1	0.889	0.957	40.563	7.798	7.798	0.000	0.000	0.000	0.000
253	A	255	PRO	0	-0.020	0.002	43.606	-0.105	-0.105	0.000	0.000	0.000	0.000
254	A	256	ALA	0	-0.009	-0.009	42.258	-0.078	-0.078	0.000	0.000	0.000	0.000
255	A	257	LYS	1	0.865	0.900	44.263	6.685	6.685	0.000	0.000	0.000	0.000
256	A	258	TYR	0	-0.011	-0.022	38.897	-0.208	-0.208	0.000	0.000	0.000	0.000
257	A	259	GLU	-1	-0.843	-0.932	40.132	-7.576	-7.576	0.000	0.000	0.000	0.000
258	A	260	GLU	-1	-0.900	-0.945	39.526	-7.595	-7.595	0.000	0.000	0.000	0.000
259	A	261	VAL	0	-0.025	-0.016	37.058	-0.266	-0.266	0.000	0.000	0.000	0.000
260	A	262	ALA	0	0.007	0.007	35.774	-0.316	-0.316	0.000	0.000	0.000	0.000
261	A	263	LEU	0	0.008	0.003	34.652	-0.327	-0.327	0.000	0.000	0.000	0.000
262	A	264	GLU	-1	-0.887	-0.934	33.263	-9.524	-9.524	0.000	0.000	0.000	0.000
263	A	265	ILE	0	-0.006	-0.011	30.415	-0.417	-0.417	0.000	0.000	0.000	0.000
264	A	266	LYS	1	0.924	0.990	29.941	9.074	9.074	0.000	0.000	0.000	0.000
265	A	267	LYS	1	0.969	0.979	29.650	9.194	9.194	0.000	0.000	0.000	0.000
266	A	268	ALA	0	-0.024	-0.014	27.849	-0.369	-0.369	0.000	0.000	0.000	0.000
267	A	269	ALA	0	-0.010	0.000	25.639	-0.555	-0.555	0.000	0.000	0.000	0.000
268	A	270	GLU	-1	-0.912	-0.971	25.045	-10.959	-10.959	0.000	0.000	0.000	0.000
269	A	271	GLY	0	-0.003	-0.006	25.343	-0.220	-0.220	0.000	0.000	0.000	0.000
270	A	272	PRO	0	-0.059	-0.025	23.270	-0.600	-0.600	0.000	0.000	0.000	0.000
271	A	273	LEU	0	-0.004	0.000	22.159	-0.550	-0.550	0.000	0.000	0.000	0.000
272	A	274	LYS	1	0.964	1.010	21.298	13.212	13.212	0.000	0.000	0.000	0.000
273	A	275	GLY	0	-0.026	-0.008	18.771	-0.798	-0.798	0.000	0.000	0.000	0.000
274	A	276	ILE	0	-0.049	-0.024	17.194	-0.414	-0.414	0.000	0.000	0.000	0.000
275	A	277	LEU	0	-0.013	-0.022	20.496	0.327	0.327	0.000	0.000	0.000	0.000
276	A	278	GLY	0	-0.017	-0.019	24.135	-0.252	-0.252	0.000	0.000	0.000	0.000
277	A	279	TYR	0	-0.089	-0.086	25.972	0.179	0.179	0.000	0.000	0.000	0.000
278	A	280	THR	0	0.009	0.007	29.702	-0.142	-0.142	0.000	0.000	0.000	0.000
279	A	281	GLU	-1	-0.847	-0.913	32.326	-8.523	-8.523	0.000	0.000	0.000	0.000
280	A	282	ASP	-1	-0.911	-0.941	34.224	-8.924	-8.924	0.000	0.000	0.000	0.000
281	A	283	GLU	-1	-0.958	-0.986	36.457	-7.877	-7.877	0.000	0.000	0.000	0.000
282	A	284	VAL	0	-0.050	-0.013	32.561	-0.032	-0.032	0.000	0.000	0.000	0.000
283	A	285	VAL	0	-0.028	-0.023	34.370	0.210	0.210	0.000	0.000	0.000	0.000
284	A	286	SER	0	0.000	-0.006	31.709	-0.215	-0.215	0.000	0.000	0.000	0.000
285	A	287	GLN	0	-0.007	-0.033	30.179	-0.447	-0.447	0.000	0.000	0.000	0.000
286	A	288	ASP	-1	-0.810	-0.887	29.652	-9.960	-9.960	0.000	0.000	0.000	0.000
287	A	289	PHE	0	-0.022	-0.013	26.432	-0.422	-0.422	0.000	0.000	0.000	0.000
288	A	290	VAL	0	-0.014	-0.007	25.245	-0.618	-0.618	0.000	0.000	0.000	0.000
289	A	291	HIS	1	0.806	0.883	18.238	15.756	15.756	0.000	0.000	0.000	0.000
290	A	292	ASP	-1	-0.762	-0.845	20.927	-14.303	-14.303	0.000	0.000	0.000	0.000
291	A	293	ASN	0	-0.038	-0.029	15.982	0.543	0.543	0.000	0.000	0.000	0.000
292	A	294	ARG	1	0.872	0.925	18.183	12.221	12.221	0.000	0.000	0.000	0.000
293	A	295	SER	0	-0.032	-0.018	19.965	-0.190	-0.190	0.000	0.000	0.000	0.000
294	A	296	SER	0	-0.042	-0.033	21.777	0.627	0.627	0.000	0.000	0.000	0.000
295	A	297	ILE	0	-0.043	0.003	24.374	-0.346	-0.346	0.000	0.000	0.000	0.000
296	A	298	PHE	0	0.038	0.018	27.496	0.305	0.305	0.000	0.000	0.000	0.000
297	A	299	ASP	-1	-0.783	-0.894	30.923	-9.088	-9.088	0.000	0.000	0.000	0.000
298	A	300	MET	0	-0.021	-0.005	34.029	0.266	0.266	0.000	0.000	0.000	0.000
299	A	301	LYS	1	0.953	0.988	36.801	8.127	8.127	0.000	0.000	0.000	0.000
300	A	302	ALA	0	-0.005	0.013	37.081	0.205	0.205	0.000	0.000	0.000	0.000
301	A	303	GLY	0	-0.055	-0.020	38.453	0.113	0.113	0.000	0.000	0.000	0.000
302	A	304	LEU	0	0.001	-0.001	39.533	0.154	0.154	0.000	0.000	0.000	0.000
303	A	305	ALA	0	0.007	-0.003	42.459	-0.117	-0.117	0.000	0.000	0.000	0.000
304	A	306	LEU	0	-0.049	-0.012	44.826	0.119	0.119	0.000	0.000	0.000	0.000
305	A	307	ASN	0	-0.009	-0.029	47.238	0.108	0.108	0.000	0.000	0.000	0.000
306	A	308	ASP	-1	-0.783	-0.864	46.523	-6.729	-6.729	0.000	0.000	0.000	0.000
307	A	309	ASN	0	-0.025	-0.017	45.106	-0.028	-0.028	0.000	0.000	0.000	0.000
308	A	310	PHE	0	-0.035	-0.015	44.330	-0.105	-0.105	0.000	0.000	0.000	0.000
309	A	311	PHE	0	0.058	0.020	40.651	0.069	0.069	0.000	0.000	0.000	0.000
310	A	312	LYS	1	0.816	0.900	39.794	7.778	7.778	0.000	0.000	0.000	0.000
311	A	313	LEU	0	0.004	0.004	35.470	-0.021	-0.021	0.000	0.000	0.000	0.000
312	A	314	VAL	0	0.044	0.021	34.490	-0.100	-0.100	0.000	0.000	0.000	0.000
313	A	315	SER	0	-0.033	-0.028	28.594	-0.164	-0.164	0.000	0.000	0.000	0.000
314	A	316	TRP	0	0.047	0.016	29.116	-0.065	-0.065	0.000	0.000	0.000	0.000
315	A	317	TYR	0	0.040	-0.038	24.810	-0.220	-0.220	0.000	0.000	0.000	0.000
316	A	318	ASP	-1	-0.672	-0.809	22.435	-13.405	-13.405	0.000	0.000	0.000	0.000
317	A	319	ASN	0	-0.012	-0.011	22.454	-0.383	-0.383	0.000	0.000	0.000	0.000
318	A	320	GLU	-1	-0.785	-0.857	21.760	-13.343	-13.343	0.000	0.000	0.000	0.000
319	A	321	TRP	0	0.015	0.012	15.326	-1.180	-1.180	0.000	0.000	0.000	0.000
320	A	322	GLY	0	0.089	0.059	17.709	-1.157	-1.157	0.000	0.000	0.000	0.000
321	A	323	TYR	0	-0.079	-0.044	18.150	-0.981	-0.981	0.000	0.000	0.000	0.000
322	A	324	SER	0	-0.007	-0.040	15.492	-0.814	-0.814	0.000	0.000	0.000	0.000
323	A	325	ASN	0	-0.044	-0.038	13.334	-2.678	-2.678	0.000	0.000	0.000	0.000
324	A	326	ARG	1	0.770	0.877	12.973	17.430	17.430	0.000	0.000	0.000	0.000
325	A	327	VAL	0	-0.003	-0.001	13.077	-0.678	-0.678	0.000	0.000	0.000	0.000
326	A	328	LEU	0	-0.021	-0.001	8.431	-1.320	-1.320	0.000	0.000	0.000	0.000
327	A	329	ASP	-1	-0.777	-0.868	9.197	-27.372	-27.372	0.000	0.000	0.000	0.000
328	A	330	LEU	0	0.013	-0.002	11.085	-0.568	-0.568	0.000	0.000	0.000	0.000
329	A	331	ALA	0	-0.002	-0.008	9.058	-0.070	-0.070	0.000	0.000	0.000	0.000
330	A	332	VAL	0	-0.020	-0.003	5.281	-1.920	-1.920	0.000	0.000	0.000	0.000
331	A	333	HIS	0	0.006	0.004	7.549	-0.557	-0.557	0.000	0.000	0.000	0.000
332	A	334	ILE	0	-0.012	-0.010	10.519	1.215	1.215	0.000	0.000	0.000	0.000
333	A	335	THR	0	-0.095	-0.058	6.847	1.825	1.825	0.000	0.000	0.000	0.000
334	A	336	THR	-1	-0.978	-0.970	6.365	-28.224	-28.224	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ALA)