FMO DATABASE

FMODB ID: LQRM9

Calculation Name: 1DE4-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | glycerol | calcium ion

Ligand 3-letter code: NAG | GOL | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1DE4

Chain ID: A

ChEMBL ID:

UniProt ID: P61769

Base Structure: X-ray

Registration Date: 2025-09-02

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	270
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3659429.238943
FMO2-HF: Nuclear repulsion	3546598.715983
FMO2-HF: Total energy	-112830.52296
FMO2-MP2: Total energy	-113157.390861

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:4:ARG)

Summations of interaction energy for fragment #1(A:4:ARG)

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.
-539.127	-541.471	34.929	-16.123	-16.46	-0.167

Interaction energy analysis for fragmet #1(A:4:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.654 / q_NPA : 1.804

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	6	HIS	0	0.016	0.026	3.825	-1.912	0.004	-0.018	-0.699	-1.198	-0.001
102	A	105	GLN	0	0.019	-0.008	5.039	-21.483	-21.412	-0.001	-0.018	-0.052	0.000
103	A	106	GLU	-1	-0.834	-0.914	1.783	-224.492	-229.398	34.947	-15.275	-14.765	-0.166
104	A	107	ASP	-1	-0.881	-0.924	4.066	-72.956	-72.381	0.001	-0.131	-0.445	0.000
4	A	7	SER	0	0.000	-0.007	6.480	4.374	4.374	0.000	0.000	0.000	0.000
5	A	8	LEU	0	-0.015	0.003	10.086	1.251	1.251	0.000	0.000	0.000	0.000
6	A	9	HIS	1	0.824	0.895	13.025	38.280	38.280	0.000	0.000	0.000	0.000
7	A	10	TYR	0	-0.004	-0.014	16.253	0.617	0.617	0.000	0.000	0.000	0.000
8	A	11	LEU	0	-0.025	-0.006	18.487	-0.231	-0.231	0.000	0.000	0.000	0.000
9	A	12	PHE	0	0.016	-0.006	22.025	0.454	0.454	0.000	0.000	0.000	0.000
10	A	13	MET	0	-0.043	-0.017	25.829	-0.324	-0.324	0.000	0.000	0.000	0.000
11	A	14	GLY	0	0.111	0.064	28.634	0.232	0.232	0.000	0.000	0.000	0.000
12	A	15	ALA	0	-0.025	-0.021	32.416	-0.094	-0.094	0.000	0.000	0.000	0.000
13	A	16	SER	0	0.013	-0.003	35.720	0.009	0.009	0.000	0.000	0.000	0.000
14	A	17	GLU	-1	-0.901	-0.921	39.114	-13.936	-13.936	0.000	0.000	0.000	0.000
15	A	18	GLN	0	-0.051	-0.034	38.246	0.117	0.117	0.000	0.000	0.000	0.000
16	A	19	ASP	-1	-0.749	-0.886	37.746	-16.479	-16.479	0.000	0.000	0.000	0.000
17	A	20	LEU	0	-0.117	-0.057	40.808	0.462	0.462	0.000	0.000	0.000	0.000
18	A	21	GLY	0	-0.029	-0.011	41.573	0.329	0.329	0.000	0.000	0.000	0.000
19	A	22	LEU	0	-0.053	-0.034	40.071	-0.166	-0.166	0.000	0.000	0.000	0.000
20	A	23	SER	0	-0.051	-0.048	34.868	-0.061	-0.061	0.000	0.000	0.000	0.000
21	A	24	LEU	0	0.028	0.018	35.254	0.014	0.014	0.000	0.000	0.000	0.000
22	A	25	PHE	0	-0.062	-0.038	29.210	-0.158	-0.158	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.859	-0.919	28.974	-19.429	-19.429	0.000	0.000	0.000	0.000
24	A	27	ALA	0	-0.056	-0.046	25.055	-0.491	-0.491	0.000	0.000	0.000	0.000
25	A	28	LEU	0	-0.009	0.002	21.703	0.122	0.122	0.000	0.000	0.000	0.000
26	A	29	GLY	0	0.009	-0.008	19.530	-0.724	-0.724	0.000	0.000	0.000	0.000
27	A	30	TYR	0	-0.005	-0.017	15.047	0.473	0.473	0.000	0.000	0.000	0.000
28	A	31	VAL	0	0.023	0.002	11.145	-0.479	-0.479	0.000	0.000	0.000	0.000
29	A	32	ASP	-1	-0.819	-0.928	7.848	-60.080	-60.080	0.000	0.000	0.000	0.000
30	A	33	ASP	-1	-0.896	-0.929	9.844	-42.580	-42.580	0.000	0.000	0.000	0.000
31	A	34	GLN	0	-0.004	-0.002	12.830	4.261	4.261	0.000	0.000	0.000	0.000
32	A	35	LEU	0	-0.041	-0.009	14.694	-0.036	-0.036	0.000	0.000	0.000	0.000
33	A	36	PHE	0	-0.010	-0.008	16.548	0.784	0.784	0.000	0.000	0.000	0.000
34	A	37	VAL	0	-0.027	-0.015	19.079	1.199	1.199	0.000	0.000	0.000	0.000
35	A	38	PHE	0	-0.005	0.000	22.271	-0.705	-0.705	0.000	0.000	0.000	0.000
36	A	39	TYR	0	-0.111	-0.077	25.300	0.394	0.394	0.000	0.000	0.000	0.000
37	A	40	ASP	-1	-0.776	-0.881	28.280	-18.505	-18.505	0.000	0.000	0.000	0.000
38	A	41	HIS	0	0.081	0.030	31.417	-0.314	-0.314	0.000	0.000	0.000	0.000
39	A	42	GLU	-1	-0.935	-0.965	34.691	-16.198	-16.198	0.000	0.000	0.000	0.000
40	A	43	SER	0	-0.107	-0.063	35.741	-0.247	-0.247	0.000	0.000	0.000	0.000
41	A	44	ARG	1	0.869	0.952	33.001	17.723	17.723	0.000	0.000	0.000	0.000
42	A	45	ARG	1	0.830	0.910	32.159	17.557	17.557	0.000	0.000	0.000	0.000
43	A	46	VAL	0	-0.008	-0.004	26.185	-0.354	-0.354	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.820	-0.891	27.673	-19.137	-19.137	0.000	0.000	0.000	0.000
45	A	48	PRO	0	0.002	-0.003	23.767	-0.826	-0.826	0.000	0.000	0.000	0.000
46	A	49	ARG	1	0.818	0.900	21.412	23.015	23.015	0.000	0.000	0.000	0.000
47	A	50	THR	0	0.078	0.023	17.593	-0.357	-0.357	0.000	0.000	0.000	0.000
48	A	51	PRO	0	0.014	0.001	20.760	0.112	0.112	0.000	0.000	0.000	0.000
49	A	52	TRP	0	0.030	0.026	14.500	0.998	0.998	0.000	0.000	0.000	0.000
50	A	53	VAL	0	0.041	0.027	18.110	0.068	0.068	0.000	0.000	0.000	0.000
51	A	54	SER	0	-0.040	-0.022	20.533	0.904	0.904	0.000	0.000	0.000	0.000
52	A	55	SER	0	-0.070	-0.052	22.805	0.710	0.710	0.000	0.000	0.000	0.000
53	A	56	ARG	1	0.849	0.921	15.866	32.428	32.428	0.000	0.000	0.000	0.000
54	A	57	ILE	0	0.000	0.018	19.441	-0.287	-0.287	0.000	0.000	0.000	0.000
55	A	58	SER	0	0.032	0.018	22.340	1.155	1.155	0.000	0.000	0.000	0.000
56	A	59	SER	0	0.032	-0.002	25.141	-0.162	-0.162	0.000	0.000	0.000	0.000
57	A	60	GLN	0	0.004	0.005	24.813	-0.580	-0.580	0.000	0.000	0.000	0.000
58	A	61	MET	0	0.030	0.022	20.245	-0.273	-0.273	0.000	0.000	0.000	0.000
59	A	62	TRP	0	0.056	0.029	22.365	-0.705	-0.705	0.000	0.000	0.000	0.000
60	A	63	LEU	0	-0.011	0.013	25.627	0.445	0.445	0.000	0.000	0.000	0.000
61	A	64	GLN	0	0.009	-0.010	24.425	0.717	0.717	0.000	0.000	0.000	0.000
62	A	65	LEU	0	0.017	0.031	21.209	0.035	0.035	0.000	0.000	0.000	0.000
63	A	66	SER	0	0.003	-0.017	24.520	0.482	0.482	0.000	0.000	0.000	0.000
64	A	67	GLN	0	-0.070	-0.032	27.981	0.301	0.301	0.000	0.000	0.000	0.000
65	A	68	SER	0	-0.011	-0.013	24.876	0.314	0.314	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.002	0.000	23.243	0.213	0.213	0.000	0.000	0.000	0.000
67	A	70	LYS	1	0.928	0.977	27.042	19.672	19.672	0.000	0.000	0.000	0.000
68	A	71	GLY	0	-0.004	0.004	30.085	0.519	0.519	0.000	0.000	0.000	0.000
69	A	72	TRP	0	0.018	-0.006	22.015	0.279	0.279	0.000	0.000	0.000	0.000
70	A	73	ASP	-1	-0.722	-0.797	28.792	-18.200	-18.200	0.000	0.000	0.000	0.000
71	A	74	HIS	0	-0.045	-0.012	31.232	0.808	0.808	0.000	0.000	0.000	0.000
72	A	75	MET	0	-0.057	-0.017	28.541	0.251	0.251	0.000	0.000	0.000	0.000
73	A	76	PHE	0	0.010	-0.015	25.859	0.220	0.220	0.000	0.000	0.000	0.000
74	A	77	THR	0	0.033	0.012	31.535	0.412	0.412	0.000	0.000	0.000	0.000
75	A	78	VAL	0	0.000	0.009	35.019	0.469	0.469	0.000	0.000	0.000	0.000
76	A	79	ASP	-1	-0.773	-0.848	31.026	-19.228	-19.228	0.000	0.000	0.000	0.000
77	A	80	PHE	0	-0.032	-0.016	33.892	0.166	0.166	0.000	0.000	0.000	0.000
78	A	81	TRP	0	0.009	-0.007	35.169	0.309	0.309	0.000	0.000	0.000	0.000
79	A	82	THR	0	-0.036	-0.023	36.469	0.370	0.370	0.000	0.000	0.000	0.000
80	A	83	ILE	0	-0.046	-0.026	32.383	0.214	0.214	0.000	0.000	0.000	0.000
81	A	84	MET	0	-0.060	-0.015	36.820	0.173	0.173	0.000	0.000	0.000	0.000
82	A	85	GLU	-1	-0.926	-0.949	39.499	-13.739	-13.739	0.000	0.000	0.000	0.000
83	A	86	ASN	0	0.012	-0.013	38.282	0.565	0.565	0.000	0.000	0.000	0.000
84	A	87	HIS	1	0.758	0.886	35.947	16.496	16.496	0.000	0.000	0.000	0.000
85	A	88	ASN	0	-0.063	-0.037	41.215	0.411	0.411	0.000	0.000	0.000	0.000
86	A	89	HIS	0	-0.020	0.018	39.373	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	90	SER	0	0.056	0.008	43.065	0.018	0.018	0.000	0.000	0.000	0.000
88	A	91	LYS	1	0.891	0.952	44.665	11.948	11.948	0.000	0.000	0.000	0.000
89	A	92	GLU	-1	-0.857	-0.924	42.765	-13.914	-13.914	0.000	0.000	0.000	0.000
90	A	93	SER	0	-0.013	-0.013	40.521	-0.151	-0.151	0.000	0.000	0.000	0.000
91	A	94	HIS	1	0.759	0.855	37.191	15.447	15.447	0.000	0.000	0.000	0.000
92	A	95	THR	0	0.023	-0.002	32.436	-0.228	-0.228	0.000	0.000	0.000	0.000
93	A	96	LEU	0	-0.040	-0.001	30.161	-0.019	-0.019	0.000	0.000	0.000	0.000
94	A	97	GLN	0	0.006	0.011	26.355	-0.691	-0.691	0.000	0.000	0.000	0.000
95	A	98	VAL	0	-0.014	-0.008	24.395	0.039	0.039	0.000	0.000	0.000	0.000
96	A	99	ILE	0	-0.011	0.004	17.489	-0.363	-0.363	0.000	0.000	0.000	0.000
97	A	100	LEU	0	-0.013	0.001	19.902	-0.041	-0.041	0.000	0.000	0.000	0.000
98	A	101	GLY	0	0.008	-0.011	16.206	-0.132	-0.132	0.000	0.000	0.000	0.000
99	A	102	CYS	0	-0.033	0.009	13.954	0.132	0.132	0.000	0.000	0.000	0.000
100	A	103	GLU	-1	-0.845	-0.923	7.377	-64.290	-64.290	0.000	0.000	0.000	0.000
101	A	104	MET	0	-0.042	0.010	7.686	0.671	0.671	0.000	0.000	0.000	0.000
105	A	108	ASN	0	-0.064	-0.048	6.005	14.498	14.498	0.000	0.000	0.000	0.000
106	A	109	SER	0	-0.043	-0.020	8.434	6.281	6.281	0.000	0.000	0.000	0.000
107	A	110	THR	0	-0.037	-0.039	9.675	-5.136	-5.136	0.000	0.000	0.000	0.000
108	A	111	GLU	-1	-0.862	-0.908	11.160	-37.238	-37.238	0.000	0.000	0.000	0.000
109	A	112	GLY	0	-0.007	-0.012	12.827	-0.512	-0.512	0.000	0.000	0.000	0.000
110	A	113	TYR	0	-0.021	-0.012	12.929	2.686	2.686	0.000	0.000	0.000	0.000
111	A	114	TRP	0	0.051	-0.004	18.218	-0.024	-0.024	0.000	0.000	0.000	0.000
112	A	115	LYS	1	0.882	0.946	19.375	29.395	29.395	0.000	0.000	0.000	0.000
113	A	116	TYR	0	-0.034	-0.037	23.541	-0.287	-0.287	0.000	0.000	0.000	0.000
114	A	117	GLY	0	0.044	0.012	26.929	0.038	0.038	0.000	0.000	0.000	0.000
115	A	118	TYR	0	0.013	-0.024	27.993	0.238	0.238	0.000	0.000	0.000	0.000
116	A	119	ASP	-1	-0.826	-0.904	31.779	-16.708	-16.708	0.000	0.000	0.000	0.000
117	A	120	GLY	0	0.001	0.008	29.329	0.158	0.158	0.000	0.000	0.000	0.000
118	A	121	GLN	0	-0.043	-0.016	28.944	-0.353	-0.353	0.000	0.000	0.000	0.000
119	A	122	ASP	-1	-0.890	-0.942	24.820	-24.019	-24.019	0.000	0.000	0.000	0.000
120	A	123	HIS	0	-0.012	-0.003	27.682	1.226	1.226	0.000	0.000	0.000	0.000
121	A	124	LEU	0	-0.052	-0.034	28.224	0.420	0.420	0.000	0.000	0.000	0.000
122	A	125	GLU	-1	-0.825	-0.903	21.244	-27.892	-27.892	0.000	0.000	0.000	0.000
123	A	126	PHE	0	-0.035	-0.021	22.557	0.743	0.743	0.000	0.000	0.000	0.000
124	A	127	CYS	0	0.002	0.007	22.356	-1.286	-1.286	0.000	0.000	0.000	0.000
125	A	128	PRO	0	0.045	0.014	19.468	1.123	1.123	0.000	0.000	0.000	0.000
126	A	129	ASP	-1	-0.895	-0.949	20.218	-29.076	-29.076	0.000	0.000	0.000	0.000
127	A	130	THR	0	-0.092	-0.076	23.187	0.493	0.493	0.000	0.000	0.000	0.000
128	A	131	LEU	0	-0.134	-0.058	25.945	1.165	1.165	0.000	0.000	0.000	0.000
129	A	132	ASP	-1	-0.870	-0.906	27.255	-21.002	-21.002	0.000	0.000	0.000	0.000
130	A	133	TRP	0	0.032	0.003	26.941	-0.624	-0.624	0.000	0.000	0.000	0.000
131	A	134	ARG	1	0.896	0.942	22.897	25.363	25.363	0.000	0.000	0.000	0.000
132	A	135	ALA	0	0.006	-0.008	28.510	-0.263	-0.263	0.000	0.000	0.000	0.000
133	A	136	ALA	0	-0.016	0.000	28.324	0.055	0.055	0.000	0.000	0.000	0.000
134	A	137	GLU	-1	-0.855	-0.937	30.141	-17.231	-17.231	0.000	0.000	0.000	0.000
135	A	138	PRO	0	-0.008	-0.027	33.877	0.035	0.035	0.000	0.000	0.000	0.000
136	A	139	ARG	1	0.930	0.966	37.085	15.523	15.523	0.000	0.000	0.000	0.000
137	A	140	ALA	0	0.035	0.036	32.656	0.107	0.107	0.000	0.000	0.000	0.000
138	A	141	TRP	0	-0.003	-0.018	34.000	-0.158	-0.158	0.000	0.000	0.000	0.000
139	A	142	PRO	0	-0.014	0.000	36.327	-0.065	-0.065	0.000	0.000	0.000	0.000
140	A	143	THR	0	0.119	0.056	33.721	0.129	0.129	0.000	0.000	0.000	0.000
141	A	144	LYS	1	0.780	0.908	31.605	19.064	19.064	0.000	0.000	0.000	0.000
142	A	145	LEU	0	-0.037	-0.022	33.791	-0.070	-0.070	0.000	0.000	0.000	0.000
143	A	146	GLU	-1	-0.891	-0.939	36.708	-16.051	-16.051	0.000	0.000	0.000	0.000
144	A	147	TRP	0	0.004	-0.011	29.770	-0.092	-0.092	0.000	0.000	0.000	0.000
145	A	148	GLU	-1	-0.758	-0.868	31.641	-19.306	-19.306	0.000	0.000	0.000	0.000
146	A	149	ARG	1	0.856	0.934	34.557	16.408	16.408	0.000	0.000	0.000	0.000
147	A	150	HIS	0	0.064	0.039	35.283	-0.213	-0.213	0.000	0.000	0.000	0.000
148	A	151	LYS	1	0.890	0.961	33.522	17.863	17.863	0.000	0.000	0.000	0.000
149	A	152	ILE	0	-0.031	-0.028	32.206	-0.710	-0.710	0.000	0.000	0.000	0.000
150	A	153	ARG	1	0.924	0.958	29.960	18.331	18.331	0.000	0.000	0.000	0.000
151	A	154	ALA	0	0.030	0.035	28.130	-0.715	-0.715	0.000	0.000	0.000	0.000
152	A	155	ARG	1	0.936	0.963	26.892	19.762	19.762	0.000	0.000	0.000	0.000
153	A	156	GLN	0	-0.014	-0.009	27.084	-0.545	-0.545	0.000	0.000	0.000	0.000
154	A	157	ASN	0	0.046	0.016	24.921	-0.351	-0.351	0.000	0.000	0.000	0.000
155	A	158	ARG	1	0.909	0.961	22.221	24.692	24.692	0.000	0.000	0.000	0.000
156	A	159	ALA	0	-0.033	-0.011	22.153	-1.167	-1.167	0.000	0.000	0.000	0.000
157	A	160	TYR	0	0.051	0.015	19.211	-0.854	-0.854	0.000	0.000	0.000	0.000
158	A	161	LEU	0	-0.057	-0.026	18.245	-1.247	-1.247	0.000	0.000	0.000	0.000
159	A	162	GLU	-1	-0.890	-0.952	17.601	-30.695	-30.695	0.000	0.000	0.000	0.000
160	A	163	ARG	1	0.784	0.864	18.105	25.074	25.074	0.000	0.000	0.000	0.000
161	A	164	ASP	-1	-0.825	-0.878	18.341	-27.804	-27.804	0.000	0.000	0.000	0.000
162	A	166	PRO	0	0.060	0.014	13.624	-1.527	-1.527	0.000	0.000	0.000	0.000
163	A	167	ALA	0	-0.006	0.006	13.830	-1.801	-1.801	0.000	0.000	0.000	0.000
164	A	168	GLN	0	0.042	0.027	15.873	-0.611	-0.611	0.000	0.000	0.000	0.000
165	A	169	LEU	0	0.006	0.003	9.756	0.193	0.193	0.000	0.000	0.000	0.000
166	A	170	GLN	0	0.022	0.013	9.821	-2.924	-2.924	0.000	0.000	0.000	0.000
167	A	171	GLN	0	0.002	-0.002	12.513	0.072	0.072	0.000	0.000	0.000	0.000
168	A	172	LEU	0	-0.024	-0.017	14.072	0.995	0.995	0.000	0.000	0.000	0.000
169	A	173	LEU	0	-0.012	0.001	7.636	-0.399	-0.399	0.000	0.000	0.000	0.000
170	A	174	GLU	-1	-0.984	-0.994	11.363	-38.822	-38.822	0.000	0.000	0.000	0.000
171	A	175	LEU	0	-0.059	-0.018	13.031	1.165	1.165	0.000	0.000	0.000	0.000
172	A	176	GLY	0	0.075	0.033	13.028	1.973	1.973	0.000	0.000	0.000	0.000
173	A	177	ARG	1	0.809	0.904	6.268	61.623	61.623	0.000	0.000	0.000	0.000
174	A	178	GLY	0	-0.007	0.000	12.130	3.252	3.252	0.000	0.000	0.000	0.000
175	A	179	VAL	0	-0.064	-0.044	14.069	1.904	1.904	0.000	0.000	0.000	0.000
176	A	180	LEU	0	0.005	0.022	9.926	0.978	0.978	0.000	0.000	0.000	0.000
177	A	181	ASP	-1	-0.765	-0.877	8.191	-50.644	-50.644	0.000	0.000	0.000	0.000
178	A	182	GLN	0	-0.085	-0.024	9.874	-0.106	-0.106	0.000	0.000	0.000	0.000
179	A	183	GLN	0	-0.035	-0.025	9.729	-0.602	-0.602	0.000	0.000	0.000	0.000
180	A	184	VAL	0	0.006	0.002	12.765	1.081	1.081	0.000	0.000	0.000	0.000
181	A	185	PRO	0	0.017	0.007	16.313	-0.318	-0.318	0.000	0.000	0.000	0.000
182	A	186	PRO	0	-0.018	0.002	17.233	1.403	1.403	0.000	0.000	0.000	0.000
183	A	187	LEU	0	-0.012	-0.005	20.149	0.734	0.734	0.000	0.000	0.000	0.000
184	A	188	VAL	0	-0.002	-0.009	21.974	0.513	0.513	0.000	0.000	0.000	0.000
185	A	189	LYS	1	0.897	0.945	24.618	20.717	20.717	0.000	0.000	0.000	0.000
186	A	190	VAL	0	0.024	0.025	28.286	-0.154	-0.154	0.000	0.000	0.000	0.000
187	A	191	THR	0	-0.028	-0.016	30.231	0.702	0.702	0.000	0.000	0.000	0.000
188	A	192	HIS	1	0.869	0.939	33.467	15.804	15.804	0.000	0.000	0.000	0.000
189	A	193	HIS	0	0.012	0.020	36.124	0.161	0.161	0.000	0.000	0.000	0.000
190	A	194	VAL	0	0.026	0.016	38.922	-0.147	-0.147	0.000	0.000	0.000	0.000
191	A	195	THR	0	-0.052	-0.037	41.971	0.308	0.308	0.000	0.000	0.000	0.000
192	A	196	SER	0	0.018	-0.003	44.520	-0.142	-0.142	0.000	0.000	0.000	0.000
193	A	197	SER	0	-0.018	-0.007	43.958	0.141	0.141	0.000	0.000	0.000	0.000
194	A	198	VAL	0	0.004	0.001	39.259	-0.079	-0.079	0.000	0.000	0.000	0.000
195	A	199	THR	0	-0.029	-0.005	37.765	0.218	0.218	0.000	0.000	0.000	0.000
196	A	200	THR	0	-0.018	0.001	34.471	-0.298	-0.298	0.000	0.000	0.000	0.000
197	A	201	LEU	0	0.013	0.001	32.541	0.182	0.182	0.000	0.000	0.000	0.000
198	A	202	ARG	1	0.965	0.973	29.656	18.002	18.002	0.000	0.000	0.000	0.000
199	A	203	CYS	0	-0.018	0.001	25.138	-0.409	-0.409	0.000	0.000	0.000	0.000
200	A	204	ARG	1	0.895	0.942	25.711	19.974	19.974	0.000	0.000	0.000	0.000
201	A	205	ALA	0	0.060	0.031	20.838	0.108	0.108	0.000	0.000	0.000	0.000
202	A	206	LEU	0	-0.046	-0.039	22.946	0.094	0.094	0.000	0.000	0.000	0.000
203	A	207	ASN	0	0.013	-0.008	22.165	-0.415	-0.415	0.000	0.000	0.000	0.000
204	A	208	TYR	0	0.015	0.036	16.014	0.629	0.629	0.000	0.000	0.000	0.000
205	A	209	TYR	0	0.038	0.006	12.130	1.284	1.284	0.000	0.000	0.000	0.000
206	A	210	PRO	0	0.038	0.026	9.585	-0.257	-0.257	0.000	0.000	0.000	0.000
207	A	211	GLN	0	0.054	-0.002	12.851	-0.593	-0.593	0.000	0.000	0.000	0.000
208	A	212	ASN	0	-0.084	-0.030	10.224	1.605	1.605	0.000	0.000	0.000	0.000
209	A	213	ILE	0	0.034	0.008	12.314	0.074	0.074	0.000	0.000	0.000	0.000
210	A	214	THR	0	-0.032	0.002	14.547	0.554	0.554	0.000	0.000	0.000	0.000
211	A	215	MET	0	-0.027	-0.015	16.815	0.826	0.826	0.000	0.000	0.000	0.000
212	A	216	LYS	1	0.867	0.931	18.437	30.863	30.863	0.000	0.000	0.000	0.000
213	A	217	TRP	0	-0.005	-0.006	23.019	0.145	0.145	0.000	0.000	0.000	0.000
214	A	218	LEU	0	-0.045	-0.015	24.435	-0.415	-0.415	0.000	0.000	0.000	0.000
215	A	219	LYS	1	0.983	0.994	28.301	17.634	17.634	0.000	0.000	0.000	0.000
216	A	220	ASP	-1	-0.805	-0.876	32.062	-17.183	-17.183	0.000	0.000	0.000	0.000
217	A	221	LYS	1	0.903	0.941	29.817	18.400	18.400	0.000	0.000	0.000	0.000
218	A	222	GLN	0	-0.002	0.011	28.707	-1.078	-1.078	0.000	0.000	0.000	0.000
219	A	223	PRO	0	-0.012	-0.011	24.600	0.164	0.164	0.000	0.000	0.000	0.000
220	A	224	MET	0	-0.013	0.008	26.651	0.616	0.616	0.000	0.000	0.000	0.000
221	A	225	ASP	-1	-0.864	-0.940	26.077	-21.438	-21.438	0.000	0.000	0.000	0.000
222	A	226	ALA	0	-0.020	-0.029	23.278	0.227	0.227	0.000	0.000	0.000	0.000
223	A	227	LYS	1	0.925	0.970	25.317	18.486	18.486	0.000	0.000	0.000	0.000
224	A	228	GLU	-1	-0.956	-0.970	28.642	-17.710	-17.710	0.000	0.000	0.000	0.000
225	A	229	PHE	0	-0.036	-0.022	23.248	0.230	0.230	0.000	0.000	0.000	0.000
226	A	230	GLU	-1	-0.864	-0.929	26.720	-20.617	-20.617	0.000	0.000	0.000	0.000
227	A	231	PRO	0	-0.042	-0.021	21.465	-0.638	-0.638	0.000	0.000	0.000	0.000
228	A	232	LYS	1	0.903	0.949	16.858	30.469	30.469	0.000	0.000	0.000	0.000
229	A	233	ASP	-1	-0.857	-0.913	20.864	-23.740	-23.740	0.000	0.000	0.000	0.000
230	A	234	VAL	0	-0.040	-0.028	17.727	-0.026	-0.026	0.000	0.000	0.000	0.000
231	A	235	LEU	0	0.013	0.007	20.982	0.271	0.271	0.000	0.000	0.000	0.000
232	A	236	PRO	0	0.003	-0.002	21.513	-0.793	-0.793	0.000	0.000	0.000	0.000
233	A	237	ASN	0	-0.012	0.008	22.487	1.849	1.849	0.000	0.000	0.000	0.000
234	A	238	GLY	0	-0.017	-0.020	23.636	-0.523	-0.523	0.000	0.000	0.000	0.000
235	A	239	ASP	-1	-0.851	-0.915	23.423	-23.731	-23.731	0.000	0.000	0.000	0.000
236	A	240	GLY	0	-0.012	0.005	19.839	-0.577	-0.577	0.000	0.000	0.000	0.000
237	A	241	THR	0	-0.064	-0.034	18.362	-1.493	-1.493	0.000	0.000	0.000	0.000
238	A	242	TYR	0	0.010	-0.006	16.570	0.269	0.269	0.000	0.000	0.000	0.000
239	A	243	GLN	0	-0.035	-0.019	20.240	0.749	0.749	0.000	0.000	0.000	0.000
240	A	244	GLY	0	0.071	0.033	21.767	-0.330	-0.330	0.000	0.000	0.000	0.000
241	A	245	TRP	0	-0.112	-0.070	22.720	0.702	0.702	0.000	0.000	0.000	0.000
242	A	246	ILE	0	0.020	0.027	23.299	-0.546	-0.546	0.000	0.000	0.000	0.000
243	A	247	THR	0	0.003	-0.008	26.055	0.588	0.588	0.000	0.000	0.000	0.000
244	A	248	LEU	0	0.043	0.032	29.406	-0.424	-0.424	0.000	0.000	0.000	0.000
245	A	249	ALA	0	-0.010	0.009	32.001	0.430	0.430	0.000	0.000	0.000	0.000
246	A	250	VAL	0	0.015	0.002	35.056	-0.124	-0.124	0.000	0.000	0.000	0.000
247	A	251	PRO	0	0.021	0.001	37.649	0.330	0.330	0.000	0.000	0.000	0.000
248	A	252	PRO	0	-0.021	-0.003	41.251	-0.174	-0.174	0.000	0.000	0.000	0.000
249	A	253	GLY	0	-0.013	-0.002	42.297	0.348	0.348	0.000	0.000	0.000	0.000
250	A	254	GLU	-1	-0.857	-0.922	39.115	-15.689	-15.689	0.000	0.000	0.000	0.000
251	A	255	GLU	-1	-0.803	-0.901	37.260	-15.583	-15.583	0.000	0.000	0.000	0.000
252	A	256	GLN	0	0.010	-0.001	35.874	-0.424	-0.424	0.000	0.000	0.000	0.000
253	A	257	ARG	1	0.741	0.832	36.020	15.860	15.860	0.000	0.000	0.000	0.000
254	A	258	TYR	0	-0.034	-0.020	32.134	-0.611	-0.611	0.000	0.000	0.000	0.000
255	A	259	THR	0	-0.056	-0.018	29.099	-0.024	-0.024	0.000	0.000	0.000	0.000
256	A	261	GLN	0	0.026	0.010	20.679	-0.879	-0.879	0.000	0.000	0.000	0.000
257	A	262	VAL	0	0.002	-0.016	18.729	-0.159	-0.159	0.000	0.000	0.000	0.000
258	A	263	GLU	-1	-0.872	-0.925	14.887	-34.189	-34.189	0.000	0.000	0.000	0.000
259	A	264	HIS	0	0.051	0.014	13.570	-0.217	-0.217	0.000	0.000	0.000	0.000
260	A	265	PRO	0	0.027	0.022	8.995	0.801	0.801	0.000	0.000	0.000	0.000
261	A	266	GLY	0	0.013	0.014	10.899	-1.215	-1.215	0.000	0.000	0.000	0.000
262	A	267	LEU	0	-0.069	-0.041	13.600	2.702	2.702	0.000	0.000	0.000	0.000
263	A	268	ASP	-1	-0.904	-0.935	14.432	-35.400	-35.400	0.000	0.000	0.000	0.000
264	A	269	GLN	0	-0.042	-0.032	15.662	-1.135	-1.135	0.000	0.000	0.000	0.000
265	A	270	PRO	0	-0.014	-0.005	17.262	0.242	0.242	0.000	0.000	0.000	0.000
266	A	271	LEU	0	0.021	0.025	18.836	1.507	1.507	0.000	0.000	0.000	0.000
267	A	272	ILE	0	-0.019	-0.025	21.534	-0.060	-0.060	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.040	-0.016	24.863	0.528	0.528	0.000	0.000	0.000	0.000
269	A	274	ILE	0	-0.009	-0.019	27.520	0.023	0.023	0.000	0.000	0.000	0.000
270	A	275	TRP	-1	-0.884	-0.944	31.268	-16.974	-16.974	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ARG)