FMO DATABASE

FMODB ID: Y9L82

Calculation Name: 2DG1-A-Xray547

Preferred Name:

Target Type:

Ligand Name: glycerol | calcium ion

Ligand 3-letter code: GOL | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2DG1

Chain ID: A

ChEMBL ID:

UniProt ID: Q99QV3

Base Structure: X-ray

Registration Date: 2025-10-03

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	-5080596.587639
FMO2-HF: Nuclear repulsion	4955698.050611
FMO2-HF: Total energy	-124898.537028
FMO2-MP2: Total energy	-125263.888372

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:6:GLN)

Summations of interaction energy for fragment #1(A:6:GLN)

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.
-150.266	-147.925	7.562	-4.35	-5.551	-0.041

Interaction energy analysis for fragmet #1(A:6:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.801 / q_NPA : 0.872

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	8	LEU	0	0.023	0.030	3.239	8.868	12.133	0.018	-1.340	-1.942	-0.004
283	A	288	ILE	0	0.013	0.023	4.294	1.715	1.802	-0.001	-0.005	-0.081	0.000
286	A	291	THR	0	-0.083	-0.054	4.197	-3.576	-3.476	-0.001	-0.008	-0.090	0.000
288	A	293	GLN	0	0.034	0.018	1.852	-16.871	-18.662	7.521	-2.802	-2.928	-0.036
289	A	294	LEU	0	-0.020	-0.001	5.280	3.245	3.270	-0.001	0.000	-0.024	0.000
308	A	313	ASN	0	-0.057	-0.025	2.972	-2.862	-2.207	0.026	-0.195	-0.486	-0.001
4	A	9	PRO	0	0.045	0.031	5.423	0.414	0.414	0.000	0.000	0.000	0.000
5	A	10	THR	0	-0.023	-0.024	6.528	-3.180	-3.180	0.000	0.000	0.000	0.000
6	A	11	LEU	0	-0.027	0.011	8.642	2.302	2.302	0.000	0.000	0.000	0.000
7	A	12	PHE	0	0.015	-0.006	9.302	-1.123	-1.123	0.000	0.000	0.000	0.000
8	A	13	TYR	0	-0.028	-0.034	13.115	1.339	1.339	0.000	0.000	0.000	0.000
9	A	14	SER	0	-0.021	-0.011	16.484	0.695	0.695	0.000	0.000	0.000	0.000
10	A	15	GLY	0	0.030	0.003	18.382	0.275	0.275	0.000	0.000	0.000	0.000
11	A	16	LYS	1	0.885	0.918	21.986	11.244	11.244	0.000	0.000	0.000	0.000
12	A	17	SER	0	0.026	0.003	18.062	0.437	0.437	0.000	0.000	0.000	0.000
13	A	18	ASN	0	-0.012	0.005	19.540	-0.752	-0.752	0.000	0.000	0.000	0.000
14	A	19	SER	0	-0.035	-0.006	20.843	0.595	0.595	0.000	0.000	0.000	0.000
15	A	20	ALA	0	0.011	-0.006	23.810	-0.232	-0.232	0.000	0.000	0.000	0.000
16	A	21	VAL	0	-0.017	-0.013	26.081	0.041	0.041	0.000	0.000	0.000	0.000
17	A	22	PRO	0	-0.020	0.004	23.701	0.418	0.418	0.000	0.000	0.000	0.000
18	A	23	ILE	0	0.036	0.022	26.853	0.070	0.070	0.000	0.000	0.000	0.000
19	A	24	ILE	0	-0.087	-0.038	23.390	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	25	SER	0	0.040	0.014	27.662	0.225	0.225	0.000	0.000	0.000	0.000
21	A	26	GLU	-1	-0.731	-0.843	24.901	-12.037	-12.037	0.000	0.000	0.000	0.000
22	A	27	SER	0	0.003	-0.002	24.050	-0.398	-0.398	0.000	0.000	0.000	0.000
23	A	28	GLU	-1	-0.919	-0.948	24.935	-10.997	-10.997	0.000	0.000	0.000	0.000
24	A	29	LEU	0	-0.022	0.010	20.543	-0.287	-0.287	0.000	0.000	0.000	0.000
25	A	30	GLN	0	-0.011	-0.008	14.446	-1.458	-1.458	0.000	0.000	0.000	0.000
26	A	31	THR	0	-0.003	-0.003	17.200	-0.304	-0.304	0.000	0.000	0.000	0.000
27	A	32	ILE	0	-0.027	0.003	10.864	-0.235	-0.235	0.000	0.000	0.000	0.000
28	A	33	THR	0	-0.007	-0.006	13.881	1.576	1.576	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.009	-0.009	11.449	-1.768	-1.768	0.000	0.000	0.000	0.000
30	A	35	GLU	-1	-0.888	-0.943	7.903	-25.900	-25.900	0.000	0.000	0.000	0.000
31	A	36	PRO	0	-0.030	-0.027	10.603	0.220	0.220	0.000	0.000	0.000	0.000
32	A	37	TRP	0	-0.045	-0.019	5.676	-0.824	-0.824	0.000	0.000	0.000	0.000
33	A	38	LEU	0	-0.005	-0.012	10.261	-0.086	-0.086	0.000	0.000	0.000	0.000
34	A	39	GLU	-1	-0.823	-0.886	13.194	-13.664	-13.664	0.000	0.000	0.000	0.000
35	A	40	ILE	0	0.009	0.005	15.546	0.153	0.153	0.000	0.000	0.000	0.000
36	A	41	SER	0	-0.001	-0.015	18.705	0.801	0.801	0.000	0.000	0.000	0.000
37	A	42	LYS	1	0.838	0.896	21.297	13.358	13.358	0.000	0.000	0.000	0.000
38	A	43	LYS	1	0.818	0.917	24.244	10.603	10.603	0.000	0.000	0.000	0.000
39	A	44	GLY	0	0.064	0.037	24.699	-0.457	-0.457	0.000	0.000	0.000	0.000
40	A	45	LEU	0	-0.018	-0.019	22.786	0.393	0.393	0.000	0.000	0.000	0.000
41	A	46	GLN	0	0.061	0.034	23.694	-0.435	-0.435	0.000	0.000	0.000	0.000
42	A	47	LEU	0	-0.047	-0.029	18.081	0.083	0.083	0.000	0.000	0.000	0.000
43	A	48	GLU	-1	-0.706	-0.839	20.424	-13.072	-13.072	0.000	0.000	0.000	0.000
44	A	49	GLY	0	-0.001	-0.003	20.071	-0.158	-0.158	0.000	0.000	0.000	0.000
45	A	50	LEU	0	-0.057	-0.019	13.265	-0.116	-0.116	0.000	0.000	0.000	0.000
46	A	51	ASN	0	0.020	0.000	15.840	0.364	0.364	0.000	0.000	0.000	0.000
47	A	52	PHE	0	0.020	0.018	9.540	-0.151	-0.151	0.000	0.000	0.000	0.000
48	A	53	ASP	-1	-0.713	-0.868	14.481	-14.826	-14.826	0.000	0.000	0.000	0.000
49	A	54	ARG	1	0.822	0.894	15.378	11.916	11.916	0.000	0.000	0.000	0.000
50	A	55	GLN	0	-0.074	-0.033	15.828	-0.065	-0.065	0.000	0.000	0.000	0.000
51	A	56	GLY	0	0.013	0.013	11.742	-0.786	-0.786	0.000	0.000	0.000	0.000
52	A	57	GLN	0	-0.062	-0.046	11.375	-0.948	-0.948	0.000	0.000	0.000	0.000
53	A	58	LEU	0	-0.015	0.008	11.210	0.446	0.446	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.007	-0.008	13.703	0.563	0.563	0.000	0.000	0.000	0.000
55	A	60	LEU	0	-0.009	-0.003	15.727	-0.674	-0.674	0.000	0.000	0.000	0.000
56	A	61	LEU	0	0.005	0.009	18.634	0.418	0.418	0.000	0.000	0.000	0.000
57	A	62	ASP	-1	-0.782	-0.893	21.572	-11.185	-11.185	0.000	0.000	0.000	0.000
58	A	63	VAL	0	0.005	0.011	24.294	0.318	0.318	0.000	0.000	0.000	0.000
59	A	64	PHE	0	-0.039	-0.031	27.358	0.286	0.286	0.000	0.000	0.000	0.000
60	A	65	GLU	-1	-0.873	-0.933	28.380	-9.639	-9.639	0.000	0.000	0.000	0.000
61	A	66	GLY	0	0.037	0.032	28.066	0.196	0.196	0.000	0.000	0.000	0.000
62	A	67	ASN	0	-0.084	-0.038	24.897	0.176	0.176	0.000	0.000	0.000	0.000
63	A	68	ILE	0	0.015	0.018	22.686	-0.363	-0.363	0.000	0.000	0.000	0.000
64	A	69	PHE	0	-0.021	-0.035	19.128	0.174	0.174	0.000	0.000	0.000	0.000
65	A	70	LYS	1	0.806	0.906	17.422	13.700	13.700	0.000	0.000	0.000	0.000
66	A	71	ILE	0	-0.006	-0.007	12.170	0.225	0.225	0.000	0.000	0.000	0.000
67	A	72	ASN	0	0.008	0.020	12.531	-1.313	-1.313	0.000	0.000	0.000	0.000
68	A	73	PRO	0	0.015	0.003	7.774	-0.296	-0.296	0.000	0.000	0.000	0.000
69	A	74	GLU	-1	-0.891	-0.933	7.786	-28.939	-28.939	0.000	0.000	0.000	0.000
70	A	75	THR	0	-0.054	-0.048	9.457	-0.547	-0.547	0.000	0.000	0.000	0.000
71	A	76	LYS	1	0.852	0.923	7.695	27.263	27.263	0.000	0.000	0.000	0.000
72	A	77	GLU	-1	-0.886	-0.923	12.994	-13.347	-13.347	0.000	0.000	0.000	0.000
73	A	78	ILE	0	0.020	0.009	16.148	-0.232	-0.232	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.859	0.925	18.121	14.575	14.575	0.000	0.000	0.000	0.000
75	A	80	ARG	1	0.895	0.938	20.695	10.107	10.107	0.000	0.000	0.000	0.000
76	A	81	PRO	0	-0.043	0.000	22.368	0.446	0.446	0.000	0.000	0.000	0.000
77	A	82	PHE	0	0.002	0.008	25.258	0.421	0.421	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.005	-0.013	26.730	-0.331	-0.331	0.000	0.000	0.000	0.000
79	A	84	SER	0	-0.021	-0.023	28.882	0.195	0.195	0.000	0.000	0.000	0.000
80	A	85	HIS	0	0.004	0.004	30.376	0.050	0.050	0.000	0.000	0.000	0.000
81	A	86	LYS	1	0.803	0.916	32.658	8.103	8.103	0.000	0.000	0.000	0.000
82	A	87	ALA	0	0.033	0.018	32.406	-0.260	-0.260	0.000	0.000	0.000	0.000
83	A	88	ASN	0	-0.016	-0.018	30.754	-0.166	-0.166	0.000	0.000	0.000	0.000
84	A	89	PRO	0	-0.010	0.002	27.199	0.029	0.029	0.000	0.000	0.000	0.000
85	A	90	ALA	0	0.020	0.005	25.895	-0.172	-0.172	0.000	0.000	0.000	0.000
86	A	91	ALA	0	0.053	0.025	22.732	-0.527	-0.527	0.000	0.000	0.000	0.000
87	A	92	ILE	0	-0.025	-0.006	20.436	0.442	0.442	0.000	0.000	0.000	0.000
88	A	93	LYS	1	0.800	0.884	19.921	12.587	12.587	0.000	0.000	0.000	0.000
89	A	94	ILE	0	-0.041	-0.013	18.225	0.474	0.474	0.000	0.000	0.000	0.000
90	A	95	HIS	0	0.040	0.036	21.764	-0.302	-0.302	0.000	0.000	0.000	0.000
91	A	96	LYS	1	0.792	0.901	23.154	10.384	10.384	0.000	0.000	0.000	0.000
92	A	97	ASP	-1	-0.834	-0.912	24.354	-10.225	-10.225	0.000	0.000	0.000	0.000
93	A	98	GLY	0	-0.015	-0.009	22.801	0.104	0.104	0.000	0.000	0.000	0.000
94	A	99	ARG	1	0.798	0.876	23.826	9.339	9.339	0.000	0.000	0.000	0.000
95	A	100	LEU	0	-0.005	-0.001	21.904	-0.326	-0.326	0.000	0.000	0.000	0.000
96	A	101	PHE	0	-0.005	-0.006	24.549	0.511	0.511	0.000	0.000	0.000	0.000
97	A	102	VAL	0	-0.016	-0.014	24.885	-0.494	-0.494	0.000	0.000	0.000	0.000
98	A	103	CYS	0	-0.004	0.024	26.483	0.350	0.350	0.000	0.000	0.000	0.000
99	A	104	TYR	0	0.014	0.002	28.111	-0.156	-0.156	0.000	0.000	0.000	0.000
100	A	105	LEU	0	0.067	0.033	29.606	0.292	0.292	0.000	0.000	0.000	0.000
101	A	106	GLY	0	0.062	0.041	32.994	0.253	0.253	0.000	0.000	0.000	0.000
102	A	107	ASP	-1	-0.850	-0.923	35.767	-7.509	-7.509	0.000	0.000	0.000	0.000
103	A	108	PHE	0	-0.065	-0.035	31.992	0.117	0.117	0.000	0.000	0.000	0.000
104	A	109	LYS	1	0.850	0.924	36.807	7.083	7.083	0.000	0.000	0.000	0.000
105	A	110	SER	0	-0.079	-0.054	39.918	0.123	0.123	0.000	0.000	0.000	0.000
106	A	111	THR	0	0.017	0.017	39.163	-0.050	-0.050	0.000	0.000	0.000	0.000
107	A	112	GLY	0	0.018	0.008	35.001	-0.115	-0.115	0.000	0.000	0.000	0.000
108	A	113	GLY	0	0.033	0.004	33.553	0.237	0.237	0.000	0.000	0.000	0.000
109	A	114	ILE	0	-0.023	-0.014	29.251	-0.328	-0.328	0.000	0.000	0.000	0.000
110	A	115	PHE	0	-0.005	0.012	28.813	0.287	0.287	0.000	0.000	0.000	0.000
111	A	116	ALA	0	0.003	0.006	28.932	-0.346	-0.346	0.000	0.000	0.000	0.000
112	A	117	ALA	0	0.021	0.013	27.988	0.341	0.341	0.000	0.000	0.000	0.000
113	A	118	THR	0	-0.035	-0.027	27.199	-0.375	-0.375	0.000	0.000	0.000	0.000
114	A	119	GLU	-1	-0.832	-0.924	21.871	-12.728	-12.728	0.000	0.000	0.000	0.000
115	A	120	ASN	0	-0.054	-0.041	24.518	-0.469	-0.469	0.000	0.000	0.000	0.000
116	A	121	GLY	0	0.024	0.023	27.215	0.184	0.184	0.000	0.000	0.000	0.000
117	A	122	ASP	-1	-0.871	-0.937	29.420	-8.881	-8.881	0.000	0.000	0.000	0.000
118	A	123	ASN	0	-0.068	-0.056	31.277	0.020	0.020	0.000	0.000	0.000	0.000
119	A	124	LEU	0	0.018	0.023	31.648	-0.080	-0.080	0.000	0.000	0.000	0.000
120	A	125	GLN	0	-0.038	-0.009	32.995	0.082	0.082	0.000	0.000	0.000	0.000
121	A	126	ASP	-1	-0.838	-0.931	33.667	-8.174	-8.174	0.000	0.000	0.000	0.000
122	A	127	ILE	0	-0.104	-0.051	31.423	0.134	0.134	0.000	0.000	0.000	0.000
123	A	128	ILE	0	-0.026	-0.015	34.042	0.112	0.112	0.000	0.000	0.000	0.000
124	A	129	GLU	-1	-0.812	-0.883	35.812	-7.205	-7.205	0.000	0.000	0.000	0.000
125	A	130	ASP	-1	-0.807	-0.888	37.211	-7.601	-7.601	0.000	0.000	0.000	0.000
126	A	131	LEU	0	-0.057	-0.032	38.995	0.097	0.097	0.000	0.000	0.000	0.000
127	A	132	SER	0	-0.119	-0.079	42.575	0.152	0.152	0.000	0.000	0.000	0.000
128	A	133	THR	0	-0.056	-0.032	39.737	0.024	0.024	0.000	0.000	0.000	0.000
129	A	134	ALA	0	-0.016	-0.004	40.635	-0.069	-0.069	0.000	0.000	0.000	0.000
130	A	135	TYR	0	0.011	0.002	35.757	0.001	0.001	0.000	0.000	0.000	0.000
131	A	136	CYS	0	-0.049	-0.013	34.387	0.103	0.103	0.000	0.000	0.000	0.000
132	A	137	ILE	0	-0.023	-0.002	29.759	-0.131	-0.131	0.000	0.000	0.000	0.000
133	A	138	ASP	-1	-0.860	-0.937	27.031	-10.637	-10.637	0.000	0.000	0.000	0.000
134	A	139	ASP	-1	-0.744	-0.868	22.578	-12.809	-12.809	0.000	0.000	0.000	0.000
135	A	140	MET	0	-0.026	-0.027	24.701	0.524	0.524	0.000	0.000	0.000	0.000
136	A	141	VAL	0	-0.040	-0.020	22.479	-0.597	-0.597	0.000	0.000	0.000	0.000
137	A	142	PHE	0	-0.006	-0.008	23.570	0.441	0.441	0.000	0.000	0.000	0.000
138	A	143	ASP	-1	-0.734	-0.856	24.672	-9.989	-9.989	0.000	0.000	0.000	0.000
139	A	144	SER	0	-0.068	-0.077	25.922	0.134	0.134	0.000	0.000	0.000	0.000
140	A	145	LYS	1	0.816	0.917	26.876	9.544	9.544	0.000	0.000	0.000	0.000
141	A	146	GLY	0	0.011	0.004	28.265	0.231	0.231	0.000	0.000	0.000	0.000
142	A	147	GLY	0	-0.004	0.011	29.259	0.196	0.196	0.000	0.000	0.000	0.000
143	A	148	PHE	0	-0.038	-0.026	28.049	-0.400	-0.400	0.000	0.000	0.000	0.000
144	A	149	TYR	0	-0.019	-0.027	28.243	0.286	0.286	0.000	0.000	0.000	0.000
145	A	150	PHE	0	-0.011	-0.008	28.236	-0.324	-0.324	0.000	0.000	0.000	0.000
146	A	151	THR	0	-0.010	-0.027	27.786	0.338	0.338	0.000	0.000	0.000	0.000
147	A	152	ASP	-1	-0.790	-0.880	30.568	-8.090	-8.090	0.000	0.000	0.000	0.000
148	A	153	PHE	0	0.019	0.005	28.945	0.134	0.134	0.000	0.000	0.000	0.000
149	A	154	ARG	1	0.853	0.900	33.136	7.836	7.836	0.000	0.000	0.000	0.000
150	A	155	GLY	0	-0.014	-0.003	36.803	0.001	0.001	0.000	0.000	0.000	0.000
151	A	156	TYR	0	-0.004	-0.019	37.380	-0.073	-0.073	0.000	0.000	0.000	0.000
152	A	157	SER	0	0.054	0.032	37.787	0.164	0.164	0.000	0.000	0.000	0.000
153	A	158	THR	0	-0.041	-0.018	38.700	-0.024	-0.024	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.048	-0.015	41.135	0.255	0.255	0.000	0.000	0.000	0.000
155	A	160	PRO	0	0.026	0.016	39.274	-0.093	-0.093	0.000	0.000	0.000	0.000
156	A	161	LEU	0	-0.030	-0.030	39.870	0.031	0.031	0.000	0.000	0.000	0.000
157	A	162	GLY	0	0.062	0.059	35.956	0.038	0.038	0.000	0.000	0.000	0.000
158	A	163	GLY	0	-0.028	-0.032	35.146	0.186	0.186	0.000	0.000	0.000	0.000
159	A	164	VAL	0	-0.016	-0.009	30.938	-0.263	-0.263	0.000	0.000	0.000	0.000
160	A	165	TYR	0	-0.006	-0.012	33.169	0.274	0.274	0.000	0.000	0.000	0.000
161	A	166	TYR	0	-0.019	-0.029	31.132	-0.151	-0.151	0.000	0.000	0.000	0.000
162	A	167	VAL	0	-0.008	0.007	32.927	0.326	0.326	0.000	0.000	0.000	0.000
163	A	168	SER	0	0.006	-0.006	33.447	-0.208	-0.208	0.000	0.000	0.000	0.000
164	A	169	PRO	0	0.024	-0.010	32.966	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	170	ASP	-1	-0.904	-0.924	34.008	-7.664	-7.664	0.000	0.000	0.000	0.000
166	A	171	PHE	0	-0.027	-0.027	30.895	0.102	0.102	0.000	0.000	0.000	0.000
167	A	172	ARG	1	0.890	0.962	36.351	7.253	7.253	0.000	0.000	0.000	0.000
168	A	173	THR	0	-0.060	-0.034	38.870	0.193	0.193	0.000	0.000	0.000	0.000
169	A	174	VAL	0	0.061	0.023	36.685	-0.215	-0.215	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.027	-0.008	37.549	0.291	0.291	0.000	0.000	0.000	0.000
171	A	176	PRO	0	-0.028	-0.024	37.186	-0.230	-0.230	0.000	0.000	0.000	0.000
172	A	177	ILE	0	-0.013	0.019	33.636	0.045	0.045	0.000	0.000	0.000	0.000
173	A	178	ILE	0	-0.018	-0.013	34.117	0.148	0.148	0.000	0.000	0.000	0.000
174	A	179	GLN	0	0.020	0.014	36.747	-0.070	-0.070	0.000	0.000	0.000	0.000
175	A	180	ASN	0	-0.045	-0.020	38.879	0.035	0.035	0.000	0.000	0.000	0.000
176	A	181	ILE	0	0.014	0.014	33.240	-0.041	-0.041	0.000	0.000	0.000	0.000
177	A	182	SER	0	-0.052	-0.044	36.364	0.110	0.110	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.019	0.019	31.596	-0.198	-0.198	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.019	-0.001	31.148	-0.231	-0.231	0.000	0.000	0.000	0.000
180	A	185	ASN	0	0.026	-0.007	25.352	-0.152	-0.152	0.000	0.000	0.000	0.000
181	A	186	GLY	0	0.083	0.075	24.134	-0.050	-0.050	0.000	0.000	0.000	0.000
182	A	187	ILE	0	-0.041	-0.031	23.860	0.373	0.373	0.000	0.000	0.000	0.000
183	A	188	ALA	0	-0.005	-0.008	21.393	-0.502	-0.502	0.000	0.000	0.000	0.000
184	A	189	LEU	0	-0.006	0.007	23.204	0.401	0.401	0.000	0.000	0.000	0.000
185	A	190	SER	0	-0.051	-0.051	22.244	-0.499	-0.499	0.000	0.000	0.000	0.000
186	A	191	THR	0	-0.067	-0.078	19.205	0.259	0.259	0.000	0.000	0.000	0.000
187	A	192	ASP	-1	-0.871	-0.906	22.008	-10.825	-10.825	0.000	0.000	0.000	0.000
188	A	193	GLU	-1	-0.829	-0.884	25.254	-10.441	-10.441	0.000	0.000	0.000	0.000
189	A	194	LYS	1	0.813	0.902	27.066	9.753	9.753	0.000	0.000	0.000	0.000
190	A	195	VAL	0	-0.051	-0.027	26.760	0.349	0.349	0.000	0.000	0.000	0.000
191	A	196	LEU	0	0.014	0.017	26.879	-0.333	-0.333	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.004	-0.013	23.661	0.408	0.408	0.000	0.000	0.000	0.000
193	A	198	VAL	0	0.029	0.006	26.359	-0.070	-0.070	0.000	0.000	0.000	0.000
194	A	199	THR	0	-0.029	-0.020	24.431	0.214	0.214	0.000	0.000	0.000	0.000
195	A	200	GLU	-1	-0.734	-0.822	27.636	-8.484	-8.484	0.000	0.000	0.000	0.000
196	A	201	THR	0	0.030	0.003	28.102	0.115	0.115	0.000	0.000	0.000	0.000
197	A	202	THR	0	-0.017	-0.042	30.365	0.162	0.162	0.000	0.000	0.000	0.000
198	A	203	ALA	0	-0.001	-0.015	33.686	0.278	0.278	0.000	0.000	0.000	0.000
199	A	204	ASN	0	-0.003	0.001	30.012	-0.249	-0.249	0.000	0.000	0.000	0.000
200	A	205	ARG	1	0.815	0.895	31.314	8.468	8.468	0.000	0.000	0.000	0.000
201	A	206	LEU	0	-0.004	0.009	25.550	-0.219	-0.219	0.000	0.000	0.000	0.000
202	A	207	HIS	0	-0.027	-0.039	28.947	0.345	0.345	0.000	0.000	0.000	0.000
203	A	208	ARG	1	0.926	0.963	28.173	9.817	9.817	0.000	0.000	0.000	0.000
204	A	209	ILE	0	0.017	0.004	30.096	0.366	0.366	0.000	0.000	0.000	0.000
205	A	210	ALA	0	-0.030	-0.002	31.079	-0.259	-0.259	0.000	0.000	0.000	0.000
206	A	211	LEU	0	0.003	-0.003	30.797	0.297	0.297	0.000	0.000	0.000	0.000
207	A	212	GLU	-1	-0.818	-0.924	33.982	-7.925	-7.925	0.000	0.000	0.000	0.000
208	A	213	ASP	-1	-0.911	-0.962	34.792	-8.715	-8.715	0.000	0.000	0.000	0.000
209	A	214	ASP	-1	-0.862	-0.893	35.475	-7.902	-7.902	0.000	0.000	0.000	0.000
210	A	215	GLY	0	-0.008	0.012	33.455	-0.051	-0.051	0.000	0.000	0.000	0.000
211	A	216	VAL	0	-0.018	-0.014	33.916	-0.176	-0.176	0.000	0.000	0.000	0.000
212	A	217	THR	0	-0.047	-0.045	36.685	0.121	0.121	0.000	0.000	0.000	0.000
213	A	218	ILE	0	-0.042	-0.018	36.063	-0.223	-0.223	0.000	0.000	0.000	0.000
214	A	219	GLN	0	-0.030	-0.011	34.097	0.236	0.236	0.000	0.000	0.000	0.000
215	A	220	PRO	0	-0.003	-0.013	38.419	0.018	0.018	0.000	0.000	0.000	0.000
216	A	221	PHE	0	-0.067	-0.043	40.017	-0.033	-0.033	0.000	0.000	0.000	0.000
217	A	222	GLY	0	0.030	0.028	36.288	-0.135	-0.135	0.000	0.000	0.000	0.000
218	A	223	ALA	0	-0.011	0.010	34.599	-0.301	-0.301	0.000	0.000	0.000	0.000
219	A	224	THR	0	-0.056	-0.032	33.156	0.124	0.124	0.000	0.000	0.000	0.000
220	A	225	ILE	0	0.019	0.009	32.702	-0.176	-0.176	0.000	0.000	0.000	0.000
221	A	226	PRO	0	-0.077	-0.022	29.034	0.122	0.122	0.000	0.000	0.000	0.000
222	A	227	TYR	0	-0.026	-0.051	27.087	-0.119	-0.119	0.000	0.000	0.000	0.000
223	A	228	TYR	0	-0.008	-0.005	30.118	0.211	0.211	0.000	0.000	0.000	0.000
224	A	229	PHE	0	0.025	0.006	24.257	-0.188	-0.188	0.000	0.000	0.000	0.000
225	A	230	THR	0	-0.023	-0.016	28.976	0.506	0.506	0.000	0.000	0.000	0.000
226	A	231	GLY	0	0.021	0.016	28.935	-0.389	-0.389	0.000	0.000	0.000	0.000
227	A	232	HIS	0	-0.041	-0.005	30.592	0.176	0.176	0.000	0.000	0.000	0.000
228	A	233	GLU	-1	-0.956	-0.994	28.529	-9.968	-9.968	0.000	0.000	0.000	0.000
229	A	234	GLY	0	0.034	-0.002	28.196	0.367	0.367	0.000	0.000	0.000	0.000
230	A	235	PRO	0	-0.101	-0.036	25.192	-0.379	-0.379	0.000	0.000	0.000	0.000
231	A	236	ASP	-1	-0.747	-0.870	22.488	-11.570	-11.570	0.000	0.000	0.000	0.000
232	A	237	SER	0	0.084	0.044	20.595	0.065	0.065	0.000	0.000	0.000	0.000
233	A	238	CYS	0	-0.083	-0.046	19.299	-0.311	-0.311	0.000	0.000	0.000	0.000
234	A	239	CYS	0	-0.024	0.011	15.167	-0.215	-0.215	0.000	0.000	0.000	0.000
235	A	240	ILE	0	0.009	0.012	17.428	-0.139	-0.139	0.000	0.000	0.000	0.000
236	A	241	ASP	-1	-0.770	-0.867	13.069	-19.869	-19.869	0.000	0.000	0.000	0.000
237	A	242	SER	0	-0.042	-0.063	13.252	0.990	0.990	0.000	0.000	0.000	0.000
238	A	243	ASP	-1	-0.860	-0.884	15.861	-17.273	-17.273	0.000	0.000	0.000	0.000
239	A	244	ASP	-1	-0.867	-0.915	17.840	-12.475	-12.475	0.000	0.000	0.000	0.000
240	A	245	ASN	0	-0.084	-0.057	15.950	1.408	1.408	0.000	0.000	0.000	0.000
241	A	246	LEU	0	-0.002	0.002	17.677	-0.503	-0.503	0.000	0.000	0.000	0.000
242	A	247	TYR	0	-0.054	-0.062	13.184	-0.774	-0.774	0.000	0.000	0.000	0.000
243	A	248	VAL	0	0.019	-0.001	17.638	0.326	0.326	0.000	0.000	0.000	0.000
244	A	249	ALA	0	0.003	0.012	18.424	-0.397	-0.397	0.000	0.000	0.000	0.000
245	A	250	MET	0	-0.028	0.008	20.003	0.621	0.621	0.000	0.000	0.000	0.000
246	A	251	TYR	0	0.101	0.069	23.135	-0.312	-0.312	0.000	0.000	0.000	0.000
247	A	252	GLY	0	0.035	0.014	25.124	0.363	0.363	0.000	0.000	0.000	0.000
248	A	253	GLN	0	0.025	0.023	24.312	-0.293	-0.293	0.000	0.000	0.000	0.000
249	A	254	GLY	0	0.042	0.034	21.307	-0.214	-0.214	0.000	0.000	0.000	0.000
250	A	255	ARG	1	0.726	0.817	19.042	12.076	12.076	0.000	0.000	0.000	0.000
251	A	256	VAL	0	0.008	0.009	15.666	0.358	0.358	0.000	0.000	0.000	0.000
252	A	257	LEU	0	-0.017	-0.005	18.217	-0.477	-0.477	0.000	0.000	0.000	0.000
253	A	258	VAL	0	-0.003	-0.001	15.194	-0.248	-0.248	0.000	0.000	0.000	0.000
254	A	259	PHE	0	0.008	0.005	18.624	0.378	0.378	0.000	0.000	0.000	0.000
255	A	260	ASN	0	0.052	0.027	20.306	-0.140	-0.140	0.000	0.000	0.000	0.000
256	A	261	LYS	1	1.044	1.025	21.736	12.952	12.952	0.000	0.000	0.000	0.000
257	A	262	ARG	1	0.815	0.903	23.618	11.519	11.519	0.000	0.000	0.000	0.000
258	A	263	GLY	0	0.047	0.023	25.264	0.462	0.462	0.000	0.000	0.000	0.000
259	A	264	TYR	0	-0.013	0.002	25.615	0.266	0.266	0.000	0.000	0.000	0.000
260	A	265	PRO	0	-0.010	0.010	22.591	-0.523	-0.523	0.000	0.000	0.000	0.000
261	A	266	ILE	0	-0.030	-0.029	17.815	0.346	0.346	0.000	0.000	0.000	0.000
262	A	267	GLY	0	-0.003	0.012	16.900	-0.574	-0.574	0.000	0.000	0.000	0.000
263	A	268	GLN	0	-0.012	-0.005	17.085	1.112	1.112	0.000	0.000	0.000	0.000
264	A	269	ILE	0	0.009	0.012	13.267	-0.990	-0.990	0.000	0.000	0.000	0.000
265	A	270	LEU	0	0.014	0.005	15.976	0.858	0.858	0.000	0.000	0.000	0.000
266	A	271	ILE	0	0.017	0.006	15.845	-1.434	-1.434	0.000	0.000	0.000	0.000
267	A	272	PRO	0	0.003	-0.015	15.472	0.831	0.831	0.000	0.000	0.000	0.000
268	A	273	GLY	0	0.005	0.010	18.391	0.301	0.301	0.000	0.000	0.000	0.000
269	A	274	ARG	1	0.843	0.934	20.828	13.798	13.798	0.000	0.000	0.000	0.000
270	A	275	ASP	-1	-0.899	-0.941	23.493	-12.363	-12.363	0.000	0.000	0.000	0.000
271	A	276	GLU	-1	-0.978	-0.996	24.359	-12.031	-12.031	0.000	0.000	0.000	0.000
272	A	277	GLY	0	0.006	-0.003	27.007	0.294	0.294	0.000	0.000	0.000	0.000
273	A	278	HIS	1	0.801	0.867	23.857	11.854	11.854	0.000	0.000	0.000	0.000
274	A	279	MET	0	-0.051	0.000	20.018	-0.439	-0.439	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.043	0.040	21.374	-0.623	-0.623	0.000	0.000	0.000	0.000
276	A	281	ARG	1	0.732	0.863	23.342	10.619	10.619	0.000	0.000	0.000	0.000
277	A	282	SER	0	-0.011	-0.012	19.100	-0.336	-0.336	0.000	0.000	0.000	0.000
278	A	283	THR	0	-0.009	0.001	19.700	-0.023	-0.023	0.000	0.000	0.000	0.000
279	A	284	HIS	0	0.030	-0.020	16.969	-0.222	-0.222	0.000	0.000	0.000	0.000
280	A	285	PRO	0	-0.046	0.001	14.341	-1.005	-1.005	0.000	0.000	0.000	0.000
281	A	286	GLN	0	-0.012	-0.037	12.674	1.204	1.204	0.000	0.000	0.000	0.000
282	A	287	PHE	0	0.023	0.018	8.581	-1.219	-1.219	0.000	0.000	0.000	0.000
284	A	289	PRO	0	0.033	0.025	8.008	-1.519	-1.519	0.000	0.000	0.000	0.000
285	A	290	GLY	0	0.017	0.017	8.619	-1.431	-1.431	0.000	0.000	0.000	0.000
287	A	292	ASN	0	-0.015	-0.004	5.635	-0.428	-0.428	0.000	0.000	0.000	0.000
290	A	295	ILE	0	-0.010	0.000	7.041	-1.824	-1.824	0.000	0.000	0.000	0.000
291	A	296	ILE	0	0.021	0.004	9.912	1.269	1.269	0.000	0.000	0.000	0.000
292	A	297	CYS	0	-0.051	-0.003	13.436	-0.462	-0.462	0.000	0.000	0.000	0.000
293	A	298	SER	0	0.011	-0.006	16.225	0.612	0.612	0.000	0.000	0.000	0.000
294	A	299	ASN	0	0.016	-0.006	19.080	0.201	0.201	0.000	0.000	0.000	0.000
295	A	300	ASP	-1	-0.714	-0.841	22.044	-11.959	-11.959	0.000	0.000	0.000	0.000
296	A	301	ILE	0	-0.008	0.020	24.807	0.419	0.419	0.000	0.000	0.000	0.000
297	A	302	GLU	-1	-0.849	-0.905	27.918	-10.237	-10.237	0.000	0.000	0.000	0.000
298	A	303	MET	0	-0.060	-0.020	27.825	0.456	0.456	0.000	0.000	0.000	0.000
299	A	304	GLY	0	-0.049	-0.015	29.767	0.056	0.056	0.000	0.000	0.000	0.000
300	A	305	GLY	0	-0.017	-0.007	25.921	0.051	0.051	0.000	0.000	0.000	0.000
301	A	306	GLY	0	-0.022	-0.014	22.939	0.142	0.142	0.000	0.000	0.000	0.000
302	A	307	SER	0	-0.015	-0.034	20.851	0.120	0.120	0.000	0.000	0.000	0.000
303	A	308	MET	0	-0.058	-0.014	15.304	-0.467	-0.467	0.000	0.000	0.000	0.000
304	A	309	LEU	0	0.021	0.024	12.090	0.163	0.163	0.000	0.000	0.000	0.000
305	A	310	TYR	0	0.017	-0.036	11.784	-0.573	-0.573	0.000	0.000	0.000	0.000
306	A	311	THR	0	-0.037	-0.033	6.398	-1.950	-1.950	0.000	0.000	0.000	0.000
307	A	312	VAL	0	0.029	0.017	7.957	0.538	0.538	0.000	0.000	0.000	0.000
309	A	314	GLY	0	0.039	0.008	6.771	2.865	2.865	0.000	0.000	0.000	0.000
310	A	315	PHE	0	-0.029	-0.013	9.316	-1.958	-1.958	0.000	0.000	0.000	0.000
311	A	316	ALA	0	0.004	0.017	11.563	-0.777	-0.777	0.000	0.000	0.000	0.000
312	A	317	LYS	1	0.893	0.937	8.031	26.621	26.621	0.000	0.000	0.000	0.000
313	A	318	GLY	0	0.068	0.044	9.844	1.830	1.830	0.000	0.000	0.000	0.000
314	A	319	HIS	0	0.030	0.017	11.863	-0.332	-0.332	0.000	0.000	0.000	0.000
315	A	320	GLN	0	-0.043	-0.020	13.129	-1.281	-1.281	0.000	0.000	0.000	0.000
316	A	321	SER	0	0.007	-0.010	16.405	0.570	0.570	0.000	0.000	0.000	0.000
317	A	322	PHE	0	0.057	0.020	18.964	-0.127	-0.127	0.000	0.000	0.000	0.000
318	A	323	GLN	0	0.035	0.043	17.107	0.658	0.658	0.000	0.000	0.000	0.000
319	A	324	PHE	0	-0.069	-0.046	14.485	-0.245	-0.245	0.000	0.000	0.000	0.000
320	A	325	GLN	0	-0.015	0.003	18.756	0.265	0.265	0.000	0.000	0.000	0.000
321	A	326	LEU	-1	-0.847	-0.906	20.242	-10.802	-10.802	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:GLN)