FMO DATABASE

FMODB ID: JRQ59

Calculation Name: 4GL6-A-Xray549

Preferred Name:

Target Type:

Ligand Name: glycerol

Ligand 3-letter code: GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4GL6

Chain ID: A

ChEMBL ID:

UniProt ID: A7B0S2

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	237
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3053865.70473
FMO2-HF: Nuclear repulsion	2957139.320466
FMO2-HF: Total energy	-96726.384264
FMO2-MP2: Total energy	-97008.431928

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:28:GLU)

Summations of interaction energy for fragment #1(A:28:GLU)

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.
-23.223	-26.865	21.728	-9.748	-8.337	0.059

Interaction energy analysis for fragmet #1(A:28:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.096 / q_NPA : -0.047

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	30	SER	0	0.047	0.012	1.602	-23.749	-30.827	20.461	-8.194	-5.189	0.056
4	A	31	ILE	0	0.048	0.025	2.236	-11.516	-9.081	1.265	-1.119	-2.580	0.001
5	A	32	LYS	1	0.792	0.901	3.892	14.666	14.993	-0.001	-0.089	-0.237	0.000
23	A	50	TRP	0	-0.008	-0.010	3.675	-6.599	-5.925	0.003	-0.346	-0.331	0.002
6	A	33	ILE	0	0.030	0.027	6.364	1.125	1.125	0.000	0.000	0.000	0.000
7	A	34	GLU	-1	-0.855	-0.930	6.740	10.281	10.281	0.000	0.000	0.000	0.000
8	A	35	THR	0	-0.089	-0.051	7.620	-0.358	-0.358	0.000	0.000	0.000	0.000
9	A	36	TYR	0	0.015	-0.021	10.162	0.272	0.272	0.000	0.000	0.000	0.000
10	A	37	LEU	0	0.003	0.001	11.615	0.283	0.283	0.000	0.000	0.000	0.000
11	A	38	GLN	0	-0.034	-0.020	12.704	0.037	0.037	0.000	0.000	0.000	0.000
12	A	39	GLU	-1	-1.021	-1.015	13.200	-3.221	-3.221	0.000	0.000	0.000	0.000
13	A	40	GLU	-1	-0.963	-0.966	16.070	-0.931	-0.931	0.000	0.000	0.000	0.000
14	A	41	TYR	0	-0.057	-0.070	17.334	0.136	0.136	0.000	0.000	0.000	0.000
15	A	42	GLY	0	-0.048	-0.008	18.657	0.130	0.130	0.000	0.000	0.000	0.000
16	A	43	GLU	-1	-0.853	-0.897	18.430	1.107	1.107	0.000	0.000	0.000	0.000
17	A	44	GLU	-1	-0.950	-0.974	14.223	1.694	1.694	0.000	0.000	0.000	0.000
18	A	45	PHE	0	0.002	-0.020	12.246	0.140	0.140	0.000	0.000	0.000	0.000
19	A	46	GLU	-1	-0.916	-0.936	9.041	6.753	6.753	0.000	0.000	0.000	0.000
20	A	47	VAL	0	-0.033	-0.026	6.296	-1.033	-1.033	0.000	0.000	0.000	0.000
21	A	48	LEU	0	-0.011	0.011	7.183	2.957	2.957	0.000	0.000	0.000	0.000
22	A	49	SER	0	-0.023	-0.015	8.068	0.584	0.584	0.000	0.000	0.000	0.000
24	A	51	ASN	0	0.011	0.014	8.946	0.276	0.276	0.000	0.000	0.000	0.000
25	A	52	GLN	0	0.015	0.004	10.359	-0.340	-0.340	0.000	0.000	0.000	0.000
26	A	53	PRO	0	-0.009	0.016	12.255	-0.093	-0.093	0.000	0.000	0.000	0.000
27	A	54	LYS	1	0.832	0.920	11.477	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	55	LEU	0	-0.042	-0.015	17.166	0.190	0.190	0.000	0.000	0.000	0.000
29	A	56	LEU	0	-0.058	-0.028	18.736	0.039	0.039	0.000	0.000	0.000	0.000
30	A	57	PRO	0	-0.008	-0.017	14.587	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	58	SER	0	-0.042	-0.039	13.957	-0.263	-0.263	0.000	0.000	0.000	0.000
32	A	59	ASP	-1	-0.804	-0.888	16.261	-0.486	-0.486	0.000	0.000	0.000	0.000
33	A	60	ASN	0	-0.078	-0.056	11.787	0.495	0.495	0.000	0.000	0.000	0.000
34	A	61	GLY	0	0.021	0.008	14.250	-0.058	-0.058	0.000	0.000	0.000	0.000
35	A	62	ALA	0	0.035	0.025	13.607	-0.237	-0.237	0.000	0.000	0.000	0.000
36	A	63	ILE	0	-0.040	-0.028	8.298	0.286	0.286	0.000	0.000	0.000	0.000
37	A	64	TYR	0	-0.019	0.000	11.970	-0.440	-0.440	0.000	0.000	0.000	0.000
38	A	65	ALA	0	0.016	-0.012	9.358	0.926	0.926	0.000	0.000	0.000	0.000
39	A	66	THR	0	0.043	0.039	10.882	-0.875	-0.875	0.000	0.000	0.000	0.000
40	A	67	CYS	0	-0.034	-0.023	11.127	1.208	1.208	0.000	0.000	0.000	0.000
41	A	68	ILE	0	0.021	0.023	12.368	-0.601	-0.601	0.000	0.000	0.000	0.000
42	A	69	SER	0	0.042	0.015	13.698	0.219	0.219	0.000	0.000	0.000	0.000
43	A	70	LYS	1	0.829	0.882	11.979	-4.385	-4.385	0.000	0.000	0.000	0.000
44	A	71	ASN	0	-0.099	-0.059	17.010	-0.048	-0.048	0.000	0.000	0.000	0.000
45	A	72	ASP	-1	-0.822	-0.892	19.228	1.310	1.310	0.000	0.000	0.000	0.000
46	A	73	PRO	0	-0.001	-0.001	17.148	0.104	0.104	0.000	0.000	0.000	0.000
47	A	74	LYS	1	0.785	0.881	17.741	-2.028	-2.028	0.000	0.000	0.000	0.000
48	A	75	HIS	1	0.861	0.942	19.598	-1.648	-1.648	0.000	0.000	0.000	0.000
49	A	76	PRO	0	0.034	0.033	15.561	-0.071	-0.071	0.000	0.000	0.000	0.000
50	A	77	PHE	0	-0.060	-0.034	15.275	-0.319	-0.319	0.000	0.000	0.000	0.000
51	A	78	GLU	-1	-0.900	-0.950	14.898	2.291	2.291	0.000	0.000	0.000	0.000
52	A	79	GLY	0	0.005	0.016	14.074	-0.393	-0.393	0.000	0.000	0.000	0.000
53	A	80	SER	0	-0.035	-0.027	13.727	0.280	0.280	0.000	0.000	0.000	0.000
54	A	81	TYR	0	0.052	0.014	11.512	-0.427	-0.427	0.000	0.000	0.000	0.000
55	A	82	PHE	0	0.016	0.007	12.769	0.242	0.242	0.000	0.000	0.000	0.000
56	A	83	ASN	0	0.038	0.026	6.914	-3.163	-3.163	0.000	0.000	0.000	0.000
57	A	84	PRO	0	0.024	0.036	10.148	0.139	0.139	0.000	0.000	0.000	0.000
58	A	85	GLU	-1	-0.900	-0.935	9.735	-4.595	-4.595	0.000	0.000	0.000	0.000
59	A	86	GLU	-1	-0.923	-0.960	10.769	-5.821	-5.821	0.000	0.000	0.000	0.000
60	A	87	PRO	0	-0.041	-0.040	8.135	-1.261	-1.261	0.000	0.000	0.000	0.000
61	A	88	ASN	0	-0.088	-0.071	6.519	-0.978	-0.978	0.000	0.000	0.000	0.000
62	A	89	SER	0	0.015	0.041	7.535	-0.503	-0.503	0.000	0.000	0.000	0.000
63	A	90	GLU	-1	-0.925	-0.957	7.510	-7.706	-7.706	0.000	0.000	0.000	0.000
64	A	91	ILE	0	-0.064	-0.037	7.996	-0.097	-0.097	0.000	0.000	0.000	0.000
65	A	92	GLU	-1	-0.897	-0.949	10.110	-2.236	-2.236	0.000	0.000	0.000	0.000
66	A	93	ILE	0	-0.006	-0.010	13.615	0.237	0.237	0.000	0.000	0.000	0.000
67	A	94	ILE	0	-0.066	-0.022	15.971	-0.056	-0.056	0.000	0.000	0.000	0.000
68	A	95	TYR	0	0.055	0.006	17.705	0.088	0.088	0.000	0.000	0.000	0.000
69	A	96	ASP	-1	-0.754	-0.825	15.823	0.322	0.322	0.000	0.000	0.000	0.000
70	A	97	GLY	0	0.049	0.034	16.239	0.351	0.351	0.000	0.000	0.000	0.000
71	A	98	TYR	0	-0.080	-0.058	17.699	0.190	0.190	0.000	0.000	0.000	0.000
72	A	99	GLY	0	0.035	-0.002	19.447	0.014	0.014	0.000	0.000	0.000	0.000
73	A	100	GLN	0	0.039	0.027	21.096	-0.122	-0.122	0.000	0.000	0.000	0.000
74	A	101	ARG	1	0.820	0.883	19.572	-1.404	-1.404	0.000	0.000	0.000	0.000
75	A	102	LEU	0	0.007	0.005	21.994	0.018	0.018	0.000	0.000	0.000	0.000
76	A	103	LEU	0	-0.013	0.019	24.672	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	104	ALA	0	0.000	0.004	23.935	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	105	LYS	1	0.893	0.940	23.999	-1.130	-1.130	0.000	0.000	0.000	0.000
79	A	106	GLN	0	-0.068	-0.061	26.312	-0.074	-0.074	0.000	0.000	0.000	0.000
80	A	107	MET	0	-0.007	0.008	29.326	-0.022	-0.022	0.000	0.000	0.000	0.000
81	A	108	GLU	-1	-0.762	-0.870	24.842	1.337	1.337	0.000	0.000	0.000	0.000
82	A	109	SER	0	0.020	0.008	29.537	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	110	MET	0	-0.043	-0.023	31.500	-0.045	-0.045	0.000	0.000	0.000	0.000
84	A	111	ILE	0	0.022	0.021	32.239	-0.033	-0.033	0.000	0.000	0.000	0.000
85	A	112	GLU	-1	-0.846	-0.897	30.606	0.970	0.970	0.000	0.000	0.000	0.000
86	A	113	GLU	-1	-0.972	-0.966	33.966	0.502	0.502	0.000	0.000	0.000	0.000
87	A	114	ALA	0	-0.014	-0.001	37.202	-0.035	-0.035	0.000	0.000	0.000	0.000
88	A	115	ILE	0	0.012	0.002	33.474	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	116	SER	0	-0.016	-0.007	35.130	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	117	GLN	0	-0.082	-0.067	36.620	-0.043	-0.043	0.000	0.000	0.000	0.000
91	A	118	ALA	0	-0.015	0.005	38.632	-0.032	-0.032	0.000	0.000	0.000	0.000
92	A	119	ALA	0	0.015	0.003	36.335	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	120	GLU	-1	-1.018	-1.007	36.060	0.763	0.763	0.000	0.000	0.000	0.000
94	A	121	ASN	0	-0.014	0.001	31.061	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	122	TYR	0	-0.052	-0.071	30.655	-0.068	-0.068	0.000	0.000	0.000	0.000
96	A	123	TYR	0	-0.011	-0.009	21.575	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	124	ILE	0	-0.013	0.004	27.785	-0.068	-0.068	0.000	0.000	0.000	0.000
98	A	125	GLN	0	0.001	-0.002	22.502	-0.063	-0.063	0.000	0.000	0.000	0.000
99	A	126	GLY	0	-0.034	-0.016	25.648	-0.105	-0.105	0.000	0.000	0.000	0.000
100	A	127	ASP	-1	-0.862	-0.920	24.791	1.084	1.084	0.000	0.000	0.000	0.000
101	A	128	ILE	0	-0.002	-0.012	25.187	-0.117	-0.117	0.000	0.000	0.000	0.000
102	A	129	ILE	0	0.007	0.010	23.377	0.051	0.051	0.000	0.000	0.000	0.000
103	A	130	ILE	0	-0.008	-0.009	24.913	-0.070	-0.070	0.000	0.000	0.000	0.000
104	A	131	PRO	0	-0.009	0.008	25.700	0.019	0.019	0.000	0.000	0.000	0.000
105	A	132	GLU	-1	-0.883	-0.948	25.973	-0.230	-0.230	0.000	0.000	0.000	0.000
106	A	133	GLU	-1	-0.942	-0.985	27.329	-0.023	-0.023	0.000	0.000	0.000	0.000
107	A	134	TRP	0	-0.039	-0.047	28.947	0.003	0.003	0.000	0.000	0.000	0.000
108	A	135	GLN	0	-0.061	-0.031	23.309	-0.062	-0.062	0.000	0.000	0.000	0.000
109	A	136	ASP	-1	-0.900	-0.939	24.606	-0.520	-0.520	0.000	0.000	0.000	0.000
110	A	137	ILE	0	-0.094	-0.031	26.705	-0.043	-0.043	0.000	0.000	0.000	0.000
111	A	138	PRO	0	0.018	0.006	26.633	0.031	0.031	0.000	0.000	0.000	0.000
112	A	139	VAL	0	0.082	0.040	22.561	0.073	0.073	0.000	0.000	0.000	0.000
113	A	140	GLU	-1	-0.942	-0.954	26.016	0.092	0.092	0.000	0.000	0.000	0.000
114	A	141	GLU	-1	-0.988	-0.986	29.043	-0.077	-0.077	0.000	0.000	0.000	0.000
115	A	142	ILE	0	0.041	0.011	26.740	0.055	0.055	0.000	0.000	0.000	0.000
116	A	143	SER	0	0.005	-0.010	26.376	0.072	0.072	0.000	0.000	0.000	0.000
117	A	144	GLN	0	-0.062	-0.037	28.341	0.067	0.067	0.000	0.000	0.000	0.000
118	A	145	TRP	0	0.041	0.010	30.216	-0.023	-0.023	0.000	0.000	0.000	0.000
119	A	146	LYS	1	0.894	0.945	33.281	-0.126	-0.126	0.000	0.000	0.000	0.000
120	A	147	ASN	0	-0.037	-0.023	33.484	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	148	TYR	0	0.044	0.005	30.131	-0.028	-0.028	0.000	0.000	0.000	0.000
122	A	149	VAL	0	0.013	0.008	33.175	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	150	ASP	-1	-0.973	-0.987	36.414	0.065	0.065	0.000	0.000	0.000	0.000
124	A	151	LEU	0	0.006	0.005	32.756	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	152	CYS	0	-0.071	-0.018	33.931	0.006	0.006	0.000	0.000	0.000	0.000
126	A	153	ASN	0	-0.060	-0.034	36.550	0.019	0.019	0.000	0.000	0.000	0.000
127	A	154	GLN	0	0.005	0.016	39.225	-0.039	-0.039	0.000	0.000	0.000	0.000
128	A	155	SER	0	-0.052	-0.035	41.908	-0.017	-0.017	0.000	0.000	0.000	0.000
129	A	156	ASN	0	-0.008	-0.027	43.932	0.019	0.019	0.000	0.000	0.000	0.000
130	A	157	SER	0	-0.082	-0.041	45.351	0.009	0.009	0.000	0.000	0.000	0.000
131	A	158	ASP	-1	-0.973	-0.968	39.924	0.100	0.100	0.000	0.000	0.000	0.000
132	A	159	TYR	0	0.000	0.001	39.246	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	160	LYS	1	0.869	0.945	29.741	-0.402	-0.402	0.000	0.000	0.000	0.000
134	A	161	THR	0	-0.042	-0.017	33.425	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	162	LEU	0	0.018	0.022	32.742	0.016	0.016	0.000	0.000	0.000	0.000
136	A	163	GLY	0	0.058	0.031	30.234	0.024	0.024	0.000	0.000	0.000	0.000
137	A	164	SER	0	-0.033	-0.015	29.726	-0.085	-0.085	0.000	0.000	0.000	0.000
138	A	165	ALA	0	0.002	0.010	29.531	0.046	0.046	0.000	0.000	0.000	0.000
139	A	166	TRP	0	-0.018	-0.018	27.383	-0.072	-0.072	0.000	0.000	0.000	0.000
140	A	167	VAL	0	-0.016	-0.015	28.692	0.083	0.083	0.000	0.000	0.000	0.000
141	A	168	TYR	0	0.049	0.019	27.422	-0.031	-0.031	0.000	0.000	0.000	0.000
142	A	169	ILE	0	0.007	-0.008	31.026	0.042	0.042	0.000	0.000	0.000	0.000
143	A	170	ASP	-1	-0.750	-0.836	33.226	1.009	1.009	0.000	0.000	0.000	0.000
144	A	171	ALA	0	0.027	0.001	34.781	-0.050	-0.050	0.000	0.000	0.000	0.000
145	A	172	SER	0	-0.164	-0.108	37.142	-0.053	-0.053	0.000	0.000	0.000	0.000
146	A	173	THR	0	-0.030	-0.019	35.911	-0.026	-0.026	0.000	0.000	0.000	0.000
147	A	174	MET	0	0.022	0.024	38.827	0.005	0.005	0.000	0.000	0.000	0.000
148	A	175	LYS	1	0.842	0.911	38.083	-0.749	-0.749	0.000	0.000	0.000	0.000
149	A	176	GLY	0	-0.072	-0.042	42.840	-0.029	-0.029	0.000	0.000	0.000	0.000
150	A	177	LYS	1	0.872	0.954	44.056	-0.530	-0.530	0.000	0.000	0.000	0.000
151	A	178	THR	0	-0.057	-0.059	46.266	0.010	0.010	0.000	0.000	0.000	0.000
152	A	179	ASP	-1	-0.804	-0.902	45.948	0.529	0.529	0.000	0.000	0.000	0.000
153	A	180	GLU	-1	-0.829	-0.912	46.502	0.415	0.415	0.000	0.000	0.000	0.000
154	A	181	GLU	-1	-0.866	-0.908	46.976	0.430	0.430	0.000	0.000	0.000	0.000
155	A	182	GLU	-1	-0.768	-0.830	40.440	0.648	0.648	0.000	0.000	0.000	0.000
156	A	183	TYR	0	-0.026	-0.031	42.859	0.001	0.001	0.000	0.000	0.000	0.000
157	A	184	GLN	0	-0.035	-0.028	44.340	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	185	MET	0	-0.029	0.003	41.731	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	186	TYR	0	0.008	-0.028	38.228	0.013	0.013	0.000	0.000	0.000	0.000
160	A	187	GLU	-1	-0.838	-0.914	40.996	0.355	0.355	0.000	0.000	0.000	0.000
161	A	188	GLU	-1	-0.997	-0.997	43.256	0.372	0.372	0.000	0.000	0.000	0.000
162	A	189	VAL	0	-0.003	-0.004	36.874	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	190	TYR	0	0.013	-0.044	34.303	0.000	0.000	0.000	0.000	0.000	0.000
164	A	191	ARG	1	0.805	0.897	39.744	-0.354	-0.354	0.000	0.000	0.000	0.000
165	A	192	ASP	-1	-0.854	-0.915	42.686	0.307	0.307	0.000	0.000	0.000	0.000
166	A	193	LYS	1	0.855	0.942	37.999	-0.418	-0.418	0.000	0.000	0.000	0.000
167	A	194	LEU	0	0.009	0.003	34.297	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	195	GLY	0	0.025	0.033	37.383	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	196	GLY	0	0.047	-0.004	38.736	-0.035	-0.035	0.000	0.000	0.000	0.000
170	A	197	GLN	0	-0.049	-0.015	37.562	0.003	0.003	0.000	0.000	0.000	0.000
171	A	198	ALA	0	0.038	0.020	34.775	0.013	0.013	0.000	0.000	0.000	0.000
172	A	199	LEU	0	-0.008	-0.009	33.748	-0.030	-0.030	0.000	0.000	0.000	0.000
173	A	200	LEU	0	-0.041	0.007	34.110	0.035	0.035	0.000	0.000	0.000	0.000
174	A	201	TYR	0	0.007	0.006	32.290	-0.050	-0.050	0.000	0.000	0.000	0.000
175	A	202	VAL	0	0.001	0.002	33.496	0.045	0.045	0.000	0.000	0.000	0.000
176	A	203	TYR	0	0.034	0.010	31.867	-0.039	-0.039	0.000	0.000	0.000	0.000
177	A	204	TYR	0	-0.056	-0.068	34.531	0.031	0.031	0.000	0.000	0.000	0.000
178	A	205	LEU	0	0.037	0.034	30.478	-0.019	-0.019	0.000	0.000	0.000	0.000
179	A	206	ASP	-1	-0.807	-0.875	34.957	1.019	1.019	0.000	0.000	0.000	0.000
180	A	207	HIS	0	-0.022	-0.025	33.296	0.067	0.067	0.000	0.000	0.000	0.000
181	A	208	LYS	1	0.884	0.933	32.392	-0.967	-0.967	0.000	0.000	0.000	0.000
182	A	209	SER	0	-0.046	-0.050	30.951	0.110	0.110	0.000	0.000	0.000	0.000
183	A	210	PHE	0	0.023	0.017	28.776	0.078	0.078	0.000	0.000	0.000	0.000
184	A	211	GLU	-1	-0.850	-0.933	28.172	1.598	1.598	0.000	0.000	0.000	0.000
185	A	212	LYS	1	0.847	0.922	25.949	-1.240	-1.240	0.000	0.000	0.000	0.000
186	A	213	ALA	0	0.061	0.033	24.636	0.154	0.154	0.000	0.000	0.000	0.000
187	A	214	GLU	-1	-0.820	-0.898	24.166	1.815	1.815	0.000	0.000	0.000	0.000
188	A	215	LYS	1	0.722	0.837	21.168	-1.738	-1.738	0.000	0.000	0.000	0.000
189	A	216	ILE	0	-0.021	0.011	19.713	0.311	0.311	0.000	0.000	0.000	0.000
190	A	217	LEU	0	0.015	0.006	19.399	0.200	0.200	0.000	0.000	0.000	0.000
191	A	218	GLU	-1	-0.854	-0.913	19.055	2.415	2.415	0.000	0.000	0.000	0.000
192	A	219	ILE	0	-0.080	-0.044	14.668	0.272	0.272	0.000	0.000	0.000	0.000
193	A	220	PHE	0	-0.031	-0.003	14.990	0.572	0.572	0.000	0.000	0.000	0.000
194	A	221	THR	0	0.017	0.009	17.143	-0.112	-0.112	0.000	0.000	0.000	0.000
195	A	222	SER	0	-0.019	-0.026	19.129	-0.050	-0.050	0.000	0.000	0.000	0.000
196	A	223	GLY	0	-0.028	-0.002	22.495	-0.073	-0.073	0.000	0.000	0.000	0.000
197	A	224	ASP	-1	-0.976	-0.988	16.933	2.547	2.547	0.000	0.000	0.000	0.000
198	A	225	GLU	-1	-0.815	-0.905	18.964	2.076	2.076	0.000	0.000	0.000	0.000
199	A	226	GLY	0	0.031	0.021	21.007	0.108	0.108	0.000	0.000	0.000	0.000
200	A	227	SER	0	-0.006	-0.021	21.720	-0.082	-0.082	0.000	0.000	0.000	0.000
201	A	228	ASN	0	-0.034	-0.018	22.116	-0.058	-0.058	0.000	0.000	0.000	0.000
202	A	229	PHE	0	-0.001	0.006	23.628	-0.021	-0.021	0.000	0.000	0.000	0.000
203	A	230	GLU	-1	-0.836	-0.932	25.596	1.232	1.232	0.000	0.000	0.000	0.000
204	A	231	ASP	-1	-0.960	-0.989	28.343	1.266	1.266	0.000	0.000	0.000	0.000
205	A	232	ILE	0	-0.147	-0.065	26.236	-0.057	-0.057	0.000	0.000	0.000	0.000
206	A	233	ILE	0	-0.020	-0.016	28.985	-0.073	-0.073	0.000	0.000	0.000	0.000
207	A	234	GLU	-1	-0.940	-0.960	31.764	0.832	0.832	0.000	0.000	0.000	0.000
208	A	235	GLY	0	-0.080	-0.042	34.036	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	236	GLN	0	-0.050	-0.022	33.852	-0.080	-0.080	0.000	0.000	0.000	0.000
210	A	237	PRO	0	-0.029	-0.001	36.897	-0.019	-0.019	0.000	0.000	0.000	0.000
211	A	238	TYR	0	0.006	-0.009	35.949	0.035	0.035	0.000	0.000	0.000	0.000
212	A	239	PHE	0	0.006	0.012	37.964	-0.048	-0.048	0.000	0.000	0.000	0.000
213	A	240	GLY	0	0.043	0.003	37.120	0.050	0.050	0.000	0.000	0.000	0.000
214	A	241	THR	0	-0.059	-0.044	37.802	-0.045	-0.045	0.000	0.000	0.000	0.000
215	A	242	ILE	0	-0.017	-0.015	37.755	0.028	0.028	0.000	0.000	0.000	0.000
216	A	243	MET	0	-0.038	0.026	39.318	-0.023	-0.023	0.000	0.000	0.000	0.000
217	A	244	ARG	1	0.845	0.884	40.169	-0.361	-0.361	0.000	0.000	0.000	0.000
218	A	245	TYR	0	0.030	0.016	40.630	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	246	GLY	0	-0.032	-0.012	42.840	-0.011	-0.011	0.000	0.000	0.000	0.000
220	A	247	SER	0	-0.081	-0.044	44.988	-0.018	-0.018	0.000	0.000	0.000	0.000
221	A	248	ASP	-1	-0.895	-0.947	45.019	0.275	0.275	0.000	0.000	0.000	0.000
222	A	249	LYS	1	0.800	0.864	46.252	-0.317	-0.317	0.000	0.000	0.000	0.000
223	A	250	PHE	0	0.040	0.028	39.577	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	251	ASP	-1	-0.816	-0.877	43.613	0.350	0.350	0.000	0.000	0.000	0.000
225	A	252	ASP	-1	-0.853	-0.878	43.032	0.449	0.449	0.000	0.000	0.000	0.000
226	A	253	ASN	0	-0.016	-0.008	45.742	0.019	0.019	0.000	0.000	0.000	0.000
227	A	254	LEU	0	0.057	0.029	47.359	0.018	0.018	0.000	0.000	0.000	0.000
228	A	255	GLU	-1	-0.949	-0.984	48.666	0.362	0.362	0.000	0.000	0.000	0.000
229	A	256	ILE	0	-0.014	-0.002	45.135	0.012	0.012	0.000	0.000	0.000	0.000
230	A	257	PHE	0	-0.003	0.015	41.188	0.013	0.013	0.000	0.000	0.000	0.000
231	A	258	LYS	1	0.854	0.910	44.550	-0.388	-0.388	0.000	0.000	0.000	0.000
232	A	259	ALA	0	-0.062	-0.028	46.665	0.013	0.013	0.000	0.000	0.000	0.000
233	A	260	ALA	0	0.027	0.009	41.865	0.014	0.014	0.000	0.000	0.000	0.000
234	A	261	LYS	1	0.807	0.900	41.994	-0.564	-0.564	0.000	0.000	0.000	0.000
235	A	262	GLN	0	-0.126	-0.072	43.075	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	263	GLY	0	0.011	0.018	43.137	0.018	0.018	0.000	0.000	0.000	0.000
237	A	264	LYS	0	-0.051	-0.014	43.745	0.029	0.029	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:GLU)