FMO DATABASE

FMODB ID: GRZ81

Calculation Name: 5B5K-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid

Ligand 3-letter code: NAG | EPE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5B5K

Chain ID: A

ChEMBL ID:

UniProt ID: Q9D9J7

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	230
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2677556.473135
FMO2-HF: Nuclear repulsion	2580285.308447
FMO2-HF: Total energy	-97271.164688
FMO2-MP2: Total energy	-97547.783949

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:22:CYS)

Summations of interaction energy for fragment #1(A:22:CYS)

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.
-154.978	-135.408	46.035	-26.094	-39.512	-0.181

Interaction energy analysis for fragmet #1(A:22:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.705 / q_NPA : 0.868

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	24	LYS	1	0.882	0.948	3.489	51.826	54.027	0.000	-0.829	-1.373	0.000
4	A	25	CYS	0	-0.082	-0.018	2.041	-5.939	-3.886	6.830	-3.536	-5.346	0.034
5	A	26	ASP	-1	-0.803	-0.872	5.226	-27.466	-27.275	-0.002	-0.007	-0.181	0.000
41	A	62	SER	0	-0.056	-0.051	4.976	-9.249	-9.243	-0.002	-0.001	-0.004	0.000
43	A	64	PHE	0	0.028	0.011	2.248	-3.595	-2.619	1.450	-1.057	-1.369	-0.005
44	A	65	GLY	0	0.046	0.005	2.009	-39.687	-36.694	9.185	-6.338	-5.840	-0.075
45	A	66	VAL	0	-0.099	-0.035	2.516	-1.595	-0.122	1.204	-0.920	-1.757	-0.019
46	A	67	VAL	0	-0.001	0.014	4.697	2.517	2.663	-0.002	-0.005	-0.139	0.000
55	A	76	GLY	0	-0.010	-0.004	3.180	-12.923	-10.190	0.476	-1.346	-1.864	-0.014
56	A	77	ALA	0	-0.045	-0.028	1.928	-19.583	-20.097	7.366	-2.940	-3.912	-0.046
57	A	78	VAL	0	0.032	0.017	2.580	4.610	3.228	6.515	-1.884	-3.249	-0.013
58	A	79	ASP	-1	-0.792	-0.880	5.262	-29.715	-29.561	-0.001	-0.023	-0.130	0.000
62	A	83	LEU	0	-0.052	-0.020	2.238	-6.910	-7.079	3.136	-0.788	-2.179	-0.007
63	A	84	GLU	-1	-0.877	-0.935	4.644	-23.602	-23.600	-0.002	-0.006	0.006	0.000
101	A	122	PHE	0	0.047	0.008	2.414	-18.449	-16.137	7.277	-3.886	-5.703	-0.053
126	A	147	ILE	0	-0.004	-0.008	3.123	-0.445	3.050	1.959	-1.921	-3.533	-0.005
129	A	151	LYS	1	0.864	0.903	2.824	17.233	20.193	0.381	-1.734	-1.607	0.014
130	A	153	GLU	-1	-0.806	-0.882	2.813	-26.400	-26.748	0.264	1.146	-1.062	0.009
131	A	154	LYS	1	0.870	0.932	3.813	15.739	16.027	0.001	-0.019	-0.270	-0.001
6	A	27	GLN	0	-0.008	-0.016	6.880	0.551	0.551	0.000	0.000	0.000	0.000
7	A	28	PHE	0	0.031	0.013	10.403	1.652	1.652	0.000	0.000	0.000	0.000
8	A	29	VAL	0	-0.017	-0.002	7.417	1.431	1.431	0.000	0.000	0.000	0.000
9	A	30	THR	0	-0.006	-0.008	9.521	1.060	1.060	0.000	0.000	0.000	0.000
10	A	31	ASP	-1	-0.832	-0.907	11.787	-17.877	-17.877	0.000	0.000	0.000	0.000
11	A	32	ALA	0	-0.005	0.015	13.451	1.484	1.484	0.000	0.000	0.000	0.000
12	A	33	LEU	0	-0.008	-0.009	10.071	1.174	1.174	0.000	0.000	0.000	0.000
13	A	34	LYS	1	0.895	0.942	14.528	18.785	18.785	0.000	0.000	0.000	0.000
14	A	35	THR	0	-0.019	-0.014	17.395	1.308	1.308	0.000	0.000	0.000	0.000
15	A	36	PHE	0	0.001	-0.019	16.815	0.825	0.825	0.000	0.000	0.000	0.000
16	A	37	GLU	-1	-0.838	-0.910	17.986	-15.483	-15.483	0.000	0.000	0.000	0.000
17	A	38	ASN	0	-0.055	-0.031	19.700	0.690	0.690	0.000	0.000	0.000	0.000
18	A	39	THR	0	-0.037	-0.002	22.325	0.796	0.796	0.000	0.000	0.000	0.000
19	A	40	TYR	0	0.083	0.032	19.864	0.120	0.120	0.000	0.000	0.000	0.000
20	A	41	LEU	0	-0.015	0.002	19.662	0.308	0.308	0.000	0.000	0.000	0.000
21	A	42	ASN	0	-0.036	-0.029	23.174	0.573	0.573	0.000	0.000	0.000	0.000
22	A	43	ASP	-1	-0.858	-0.908	26.070	-11.444	-11.444	0.000	0.000	0.000	0.000
23	A	44	HIS	1	0.725	0.857	24.013	13.237	13.237	0.000	0.000	0.000	0.000
24	A	45	LEU	0	-0.021	-0.012	22.730	0.186	0.186	0.000	0.000	0.000	0.000
25	A	46	PRO	0	0.038	0.022	26.723	0.080	0.080	0.000	0.000	0.000	0.000
26	A	47	HIS	0	0.045	0.016	26.907	-0.265	-0.265	0.000	0.000	0.000	0.000
27	A	48	ASP	-1	-0.896	-0.943	26.541	-10.575	-10.575	0.000	0.000	0.000	0.000
28	A	49	ILE	0	-0.052	-0.021	23.973	-0.265	-0.265	0.000	0.000	0.000	0.000
29	A	50	HIS	0	-0.016	-0.011	22.583	-0.877	-0.877	0.000	0.000	0.000	0.000
30	A	51	LYS	1	0.902	0.925	20.834	13.013	13.013	0.000	0.000	0.000	0.000
31	A	52	ASN	0	0.011	0.002	19.979	-0.970	-0.970	0.000	0.000	0.000	0.000
32	A	53	VAL	0	0.058	0.034	18.393	-0.748	-0.748	0.000	0.000	0.000	0.000
33	A	54	MET	0	0.032	0.019	14.961	-1.034	-1.034	0.000	0.000	0.000	0.000
34	A	55	ARG	1	0.872	0.945	15.117	13.213	13.213	0.000	0.000	0.000	0.000
35	A	56	MET	0	-0.002	0.002	14.430	-1.033	-1.033	0.000	0.000	0.000	0.000
36	A	57	VAL	0	0.036	0.015	12.402	-1.600	-1.600	0.000	0.000	0.000	0.000
37	A	58	ASN	0	0.015	-0.001	10.786	-3.453	-3.453	0.000	0.000	0.000	0.000
38	A	59	HIS	0	-0.004	0.021	9.773	-2.848	-2.848	0.000	0.000	0.000	0.000
39	A	60	GLU	-1	-0.831	-0.918	9.193	-30.614	-30.614	0.000	0.000	0.000	0.000
40	A	61	VAL	0	0.010	0.013	6.534	-4.917	-4.917	0.000	0.000	0.000	0.000
42	A	63	SER	0	-0.065	-0.034	5.740	-3.153	-3.153	0.000	0.000	0.000	0.000
47	A	68	THR	0	-0.052	-0.057	6.997	3.213	3.213	0.000	0.000	0.000	0.000
48	A	69	SER	0	-0.061	-0.030	10.252	2.777	2.777	0.000	0.000	0.000	0.000
49	A	70	ALA	0	0.047	0.007	12.182	-0.683	-0.683	0.000	0.000	0.000	0.000
50	A	71	GLU	-1	-0.889	-0.947	13.549	-19.667	-19.667	0.000	0.000	0.000	0.000
51	A	72	ASP	-1	-0.768	-0.850	8.573	-33.508	-33.508	0.000	0.000	0.000	0.000
52	A	73	SER	0	-0.058	-0.030	7.698	-3.390	-3.390	0.000	0.000	0.000	0.000
53	A	74	TYR	0	-0.015	-0.007	7.755	-2.493	-2.493	0.000	0.000	0.000	0.000
54	A	75	LEU	0	-0.016	-0.003	5.072	-2.765	-2.765	0.000	0.000	0.000	0.000
59	A	80	GLU	-1	-0.815	-0.929	6.221	-26.136	-26.136	0.000	0.000	0.000	0.000
60	A	81	ASN	0	-0.010	0.007	7.631	-0.875	-0.875	0.000	0.000	0.000	0.000
61	A	82	THR	0	0.010	-0.021	6.425	0.705	0.705	0.000	0.000	0.000	0.000
64	A	85	GLN	0	-0.038	-0.032	8.159	1.454	1.454	0.000	0.000	0.000	0.000
65	A	86	ALA	0	0.008	0.009	5.143	1.109	1.109	0.000	0.000	0.000	0.000
66	A	87	THR	0	-0.066	-0.049	6.835	-1.891	-1.891	0.000	0.000	0.000	0.000
67	A	88	TRP	0	0.009	-0.003	8.283	2.647	2.647	0.000	0.000	0.000	0.000
68	A	89	SER	0	-0.043	-0.023	9.681	1.360	1.360	0.000	0.000	0.000	0.000
69	A	90	PHE	0	0.023	0.003	8.165	1.682	1.682	0.000	0.000	0.000	0.000
70	A	91	LEU	0	-0.010	-0.007	10.275	2.291	2.291	0.000	0.000	0.000	0.000
71	A	92	LYS	1	0.958	0.987	12.961	19.042	19.042	0.000	0.000	0.000	0.000
72	A	93	ASP	-1	-0.785	-0.901	13.411	-18.522	-18.522	0.000	0.000	0.000	0.000
73	A	94	LEU	0	-0.006	0.000	13.108	1.116	1.116	0.000	0.000	0.000	0.000
74	A	95	LYS	1	0.826	0.934	15.391	15.958	15.958	0.000	0.000	0.000	0.000
75	A	96	ARG	1	0.836	0.898	16.825	17.837	17.837	0.000	0.000	0.000	0.000
76	A	97	ILE	0	0.005	0.005	16.885	0.813	0.813	0.000	0.000	0.000	0.000
77	A	98	THR	0	-0.061	-0.028	18.882	0.747	0.747	0.000	0.000	0.000	0.000
78	A	99	ASP	-1	-0.816	-0.908	21.288	-13.102	-13.102	0.000	0.000	0.000	0.000
79	A	100	SER	0	-0.091	-0.042	23.035	0.639	0.639	0.000	0.000	0.000	0.000
80	A	101	ASP	-1	-0.848	-0.930	24.994	-11.047	-11.047	0.000	0.000	0.000	0.000
81	A	102	LEU	0	-0.018	-0.012	23.287	0.234	0.234	0.000	0.000	0.000	0.000
82	A	103	LYS	1	0.896	0.954	26.130	10.697	10.697	0.000	0.000	0.000	0.000
83	A	104	GLY	0	0.023	0.005	27.163	0.072	0.072	0.000	0.000	0.000	0.000
84	A	105	GLU	-1	-0.823	-0.910	25.248	-12.606	-12.606	0.000	0.000	0.000	0.000
85	A	106	LEU	0	0.009	0.001	24.702	-0.493	-0.493	0.000	0.000	0.000	0.000
86	A	107	PHE	0	0.012	0.015	20.726	-0.596	-0.596	0.000	0.000	0.000	0.000
87	A	108	ILE	0	0.023	0.004	20.696	-0.838	-0.838	0.000	0.000	0.000	0.000
88	A	109	LYS	1	0.827	0.912	19.752	11.829	11.829	0.000	0.000	0.000	0.000
89	A	110	GLU	-1	-0.787	-0.882	19.716	-16.148	-16.148	0.000	0.000	0.000	0.000
90	A	111	LEU	0	-0.011	0.002	15.440	-1.086	-1.086	0.000	0.000	0.000	0.000
91	A	112	LEU	0	-0.015	-0.024	15.339	-1.551	-1.551	0.000	0.000	0.000	0.000
92	A	113	TRP	0	-0.040	-0.025	15.181	-0.821	-0.821	0.000	0.000	0.000	0.000
93	A	114	MET	0	-0.016	0.017	13.248	-1.749	-1.749	0.000	0.000	0.000	0.000
94	A	115	LEU	0	0.000	-0.006	10.488	-1.775	-1.775	0.000	0.000	0.000	0.000
95	A	116	ARG	1	0.943	0.978	10.083	17.622	17.622	0.000	0.000	0.000	0.000
96	A	117	HIS	0	0.049	0.037	11.420	-1.491	-1.491	0.000	0.000	0.000	0.000
97	A	118	GLN	0	0.013	-0.017	8.918	-2.759	-2.759	0.000	0.000	0.000	0.000
98	A	119	LYS	1	0.824	0.918	6.833	29.598	29.598	0.000	0.000	0.000	0.000
99	A	120	ASP	-1	-0.878	-0.947	7.774	-26.998	-26.998	0.000	0.000	0.000	0.000
100	A	121	ILE	0	-0.051	-0.025	9.028	0.297	0.297	0.000	0.000	0.000	0.000
102	A	123	ASN	0	0.013	-0.009	6.245	-5.056	-5.056	0.000	0.000	0.000	0.000
103	A	124	ASN	0	-0.013	-0.009	8.240	2.126	2.126	0.000	0.000	0.000	0.000
104	A	125	LEU	0	0.009	0.010	7.749	1.311	1.311	0.000	0.000	0.000	0.000
105	A	126	ALA	0	-0.005	0.007	6.341	1.527	1.527	0.000	0.000	0.000	0.000
106	A	127	ARG	1	0.944	0.960	8.176	24.455	24.455	0.000	0.000	0.000	0.000
107	A	128	GLN	0	-0.019	-0.003	11.577	1.549	1.549	0.000	0.000	0.000	0.000
108	A	129	PHE	0	0.031	-0.001	8.220	1.218	1.218	0.000	0.000	0.000	0.000
109	A	130	GLN	0	-0.012	-0.023	9.147	3.102	3.102	0.000	0.000	0.000	0.000
110	A	131	LYS	1	0.827	0.918	12.122	18.117	18.117	0.000	0.000	0.000	0.000
111	A	132	GLU	-1	-0.887	-0.933	15.010	-16.406	-16.406	0.000	0.000	0.000	0.000
112	A	133	VAL	0	-0.014	-0.004	12.375	0.933	0.933	0.000	0.000	0.000	0.000
113	A	134	LEU	0	-0.015	0.014	10.420	0.359	0.359	0.000	0.000	0.000	0.000
114	A	135	CYS	0	-0.080	-0.013	13.689	0.816	0.816	0.000	0.000	0.000	0.000
115	A	136	PRO	0	0.073	0.032	16.135	0.973	0.973	0.000	0.000	0.000	0.000
116	A	137	ASN	0	-0.061	-0.037	18.715	0.169	0.169	0.000	0.000	0.000	0.000
117	A	138	LYS	1	0.991	0.983	21.163	11.814	11.814	0.000	0.000	0.000	0.000
118	A	139	CYS	0	-0.061	-0.025	23.804	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	140	GLY	0	0.030	0.012	23.002	-0.447	-0.447	0.000	0.000	0.000	0.000
120	A	141	VAL	0	-0.061	-0.044	18.393	-0.375	-0.375	0.000	0.000	0.000	0.000
121	A	142	MET	0	-0.006	0.024	16.258	0.205	0.205	0.000	0.000	0.000	0.000
122	A	143	SER	0	-0.012	-0.008	14.420	-0.436	-0.436	0.000	0.000	0.000	0.000
123	A	144	GLN	0	0.015	-0.013	11.528	0.402	0.402	0.000	0.000	0.000	0.000
124	A	145	THR	0	-0.050	-0.017	9.054	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	146	LEU	0	0.008	0.012	5.417	-0.206	-0.206	0.000	0.000	0.000	0.000
132	A	155	GLN	0	-0.030	-0.011	5.707	2.819	2.819	0.000	0.000	0.000	0.000
133	A	156	LEU	0	-0.030	-0.015	7.400	-0.857	-0.857	0.000	0.000	0.000	0.000
134	A	157	HIS	0	0.054	0.024	8.322	0.028	0.028	0.000	0.000	0.000	0.000
135	A	158	ILE	0	-0.022	-0.017	10.169	1.005	1.005	0.000	0.000	0.000	0.000
136	A	160	ARG	1	0.934	0.965	15.816	14.189	14.189	0.000	0.000	0.000	0.000
137	A	161	LYS	1	0.849	0.935	18.907	14.809	14.809	0.000	0.000	0.000	0.000
138	A	162	SER	0	0.030	0.008	22.244	0.105	0.105	0.000	0.000	0.000	0.000
139	A	163	LEU	0	-0.002	0.008	25.125	-0.096	-0.096	0.000	0.000	0.000	0.000
140	A	164	ASP	-1	-0.809	-0.873	26.719	-8.968	-8.968	0.000	0.000	0.000	0.000
141	A	166	GLY	0	0.006	0.019	29.592	-0.036	-0.036	0.000	0.000	0.000	0.000
142	A	167	GLU	-1	-0.915	-0.966	33.369	-7.717	-7.717	0.000	0.000	0.000	0.000
143	A	168	ARG	1	0.810	0.903	32.154	9.062	9.062	0.000	0.000	0.000	0.000
144	A	169	HIS	0	0.039	0.020	38.225	-0.026	-0.026	0.000	0.000	0.000	0.000
145	A	170	ILE	0	-0.066	-0.034	39.620	-0.122	-0.122	0.000	0.000	0.000	0.000
146	A	171	GLU	-1	-0.911	-0.952	43.528	-6.277	-6.277	0.000	0.000	0.000	0.000
147	A	172	VAL	0	-0.020	-0.011	46.784	-0.095	-0.095	0.000	0.000	0.000	0.000
148	A	173	HIS	0	0.032	0.029	48.710	0.024	0.024	0.000	0.000	0.000	0.000
149	A	174	ARG	1	0.925	0.961	51.750	5.508	5.508	0.000	0.000	0.000	0.000
150	A	175	SER	0	-0.050	-0.041	53.405	0.107	0.107	0.000	0.000	0.000	0.000
151	A	176	GLU	-1	-0.902	-0.929	49.541	-6.168	-6.168	0.000	0.000	0.000	0.000
152	A	177	ASP	-1	-0.867	-0.922	45.701	-6.632	-6.632	0.000	0.000	0.000	0.000
153	A	178	LEU	0	-0.016	0.002	43.043	-0.078	-0.078	0.000	0.000	0.000	0.000
154	A	179	VAL	0	-0.019	-0.023	38.643	-0.082	-0.082	0.000	0.000	0.000	0.000
155	A	180	LEU	0	-0.015	0.007	37.848	-0.041	-0.041	0.000	0.000	0.000	0.000
156	A	181	ASP	-1	-0.770	-0.893	33.138	-9.597	-9.597	0.000	0.000	0.000	0.000
157	A	182	CYS	0	-0.092	0.016	30.999	-0.065	-0.065	0.000	0.000	0.000	0.000
158	A	183	LEU	0	0.023	0.012	27.099	-0.440	-0.440	0.000	0.000	0.000	0.000
159	A	184	LEU	0	-0.005	-0.007	25.523	0.084	0.084	0.000	0.000	0.000	0.000
160	A	185	SER	0	-0.010	-0.018	24.351	-0.248	-0.248	0.000	0.000	0.000	0.000
161	A	186	TRP	0	0.021	0.005	20.119	-0.580	-0.580	0.000	0.000	0.000	0.000
162	A	187	HIS	0	0.033	0.015	20.503	-0.533	-0.533	0.000	0.000	0.000	0.000
163	A	188	ARG	1	0.973	0.981	21.516	12.388	12.388	0.000	0.000	0.000	0.000
164	A	189	ALA	0	0.011	0.008	17.096	-0.260	-0.260	0.000	0.000	0.000	0.000
165	A	190	SER	0	-0.015	0.004	16.788	-1.168	-1.168	0.000	0.000	0.000	0.000
166	A	191	LYS	1	0.895	0.940	13.129	20.575	20.575	0.000	0.000	0.000	0.000
167	A	192	GLY	0	0.010	-0.009	16.924	0.147	0.147	0.000	0.000	0.000	0.000
168	A	193	LEU	0	-0.015	0.002	18.979	0.390	0.390	0.000	0.000	0.000	0.000
169	A	194	THR	0	-0.077	-0.052	22.120	0.129	0.129	0.000	0.000	0.000	0.000
170	A	195	ASP	-1	-0.903	-0.962	25.461	-9.790	-9.790	0.000	0.000	0.000	0.000
171	A	196	TYR	0	-0.029	-0.020	27.098	-0.096	-0.096	0.000	0.000	0.000	0.000
172	A	197	SER	0	-0.013	-0.020	30.371	0.294	0.294	0.000	0.000	0.000	0.000
173	A	198	PHE	0	0.011	0.006	33.140	-0.073	-0.073	0.000	0.000	0.000	0.000
174	A	199	TYR	0	0.006	-0.009	34.099	0.062	0.062	0.000	0.000	0.000	0.000
175	A	200	ARG	1	0.860	0.934	38.785	6.456	6.456	0.000	0.000	0.000	0.000
176	A	201	VAL	0	-0.026	-0.036	39.461	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	202	TRP	0	0.005	-0.009	42.559	0.126	0.126	0.000	0.000	0.000	0.000
178	A	203	GLU	-1	-0.894	-0.955	45.927	-6.022	-6.022	0.000	0.000	0.000	0.000
179	A	204	ASN	0	-0.044	-0.001	47.384	-0.081	-0.081	0.000	0.000	0.000	0.000
180	A	205	SER	0	-0.012	-0.004	43.766	-0.023	-0.023	0.000	0.000	0.000	0.000
181	A	206	SER	0	-0.049	-0.028	43.165	-0.077	-0.077	0.000	0.000	0.000	0.000
182	A	207	GLU	-1	-0.809	-0.904	37.077	-7.924	-7.924	0.000	0.000	0.000	0.000
183	A	208	THR	0	-0.024	0.001	41.954	0.070	0.070	0.000	0.000	0.000	0.000
184	A	209	LEU	0	-0.056	-0.020	35.843	-0.055	-0.055	0.000	0.000	0.000	0.000
185	A	210	ILE	0	-0.028	-0.017	39.532	0.155	0.155	0.000	0.000	0.000	0.000
186	A	211	ALA	0	0.022	0.012	37.851	0.073	0.073	0.000	0.000	0.000	0.000
187	A	212	LYS	1	0.837	0.919	30.286	9.111	9.111	0.000	0.000	0.000	0.000
188	A	213	GLY	0	0.053	0.041	32.978	0.181	0.181	0.000	0.000	0.000	0.000
189	A	214	LYS	1	0.922	0.955	27.706	9.995	9.995	0.000	0.000	0.000	0.000
190	A	215	GLU	-1	-0.873	-0.929	30.067	-9.068	-9.068	0.000	0.000	0.000	0.000
191	A	216	PRO	0	-0.025	-0.017	29.408	0.045	0.045	0.000	0.000	0.000	0.000
192	A	217	TYR	0	-0.010	-0.019	31.348	-0.105	-0.105	0.000	0.000	0.000	0.000
193	A	218	LEU	0	0.016	0.025	35.034	0.030	0.030	0.000	0.000	0.000	0.000
194	A	219	THR	0	0.010	-0.004	38.163	-0.040	-0.040	0.000	0.000	0.000	0.000
195	A	220	LYS	1	0.805	0.922	41.527	6.350	6.350	0.000	0.000	0.000	0.000
196	A	221	SER	0	-0.015	-0.028	44.796	0.078	0.078	0.000	0.000	0.000	0.000
197	A	222	MET	0	-0.027	-0.018	47.886	0.112	0.112	0.000	0.000	0.000	0.000
198	A	223	VAL	0	-0.028	0.006	47.694	0.057	0.057	0.000	0.000	0.000	0.000
199	A	224	GLY	0	0.071	0.037	50.745	0.120	0.120	0.000	0.000	0.000	0.000
200	A	225	PRO	0	-0.059	-0.041	52.060	-0.094	-0.094	0.000	0.000	0.000	0.000
201	A	226	GLU	-1	-0.845	-0.927	52.223	-5.801	-5.801	0.000	0.000	0.000	0.000
202	A	227	ASP	-1	-0.827	-0.919	47.998	-6.379	-6.379	0.000	0.000	0.000	0.000
203	A	228	ALA	0	0.017	0.026	47.377	-0.178	-0.178	0.000	0.000	0.000	0.000
204	A	229	GLY	0	0.015	0.018	46.868	0.055	0.055	0.000	0.000	0.000	0.000
205	A	230	ASN	0	0.009	0.003	42.048	-0.130	-0.130	0.000	0.000	0.000	0.000
206	A	231	TYR	0	-0.029	-0.033	39.725	0.001	0.001	0.000	0.000	0.000	0.000
207	A	232	ARG	1	0.821	0.894	32.696	8.264	8.264	0.000	0.000	0.000	0.000
208	A	234	VAL	0	-0.031	-0.029	29.042	-0.153	-0.153	0.000	0.000	0.000	0.000
209	A	235	LEU	0	0.040	0.035	24.405	0.046	0.046	0.000	0.000	0.000	0.000
210	A	236	ASP	-1	-0.759	-0.865	26.029	-9.892	-9.892	0.000	0.000	0.000	0.000
211	A	237	THR	0	-0.050	-0.047	20.534	-0.483	-0.483	0.000	0.000	0.000	0.000
212	A	238	ILE	0	-0.006	-0.007	20.137	0.241	0.241	0.000	0.000	0.000	0.000
213	A	239	ASN	0	-0.023	-0.015	18.480	0.432	0.432	0.000	0.000	0.000	0.000
214	A	240	GLN	0	0.030	0.020	15.563	0.393	0.393	0.000	0.000	0.000	0.000
215	A	241	GLY	0	0.038	0.033	19.724	0.142	0.142	0.000	0.000	0.000	0.000
216	A	242	HIS	1	0.857	0.924	23.416	9.781	9.781	0.000	0.000	0.000	0.000
217	A	243	ALA	0	0.050	0.034	22.077	-0.254	-0.254	0.000	0.000	0.000	0.000
218	A	244	THR	0	-0.009	-0.023	23.296	-0.350	-0.350	0.000	0.000	0.000	0.000
219	A	245	VAL	0	0.005	0.015	26.452	0.181	0.181	0.000	0.000	0.000	0.000
220	A	246	ILE	0	0.014	0.015	29.949	-0.212	-0.212	0.000	0.000	0.000	0.000
221	A	247	ARG	1	0.815	0.888	32.770	8.451	8.451	0.000	0.000	0.000	0.000
222	A	248	TYR	0	-0.025	-0.063	34.405	-0.173	-0.173	0.000	0.000	0.000	0.000
223	A	249	ASP	-1	-0.844	-0.904	39.432	-6.769	-6.769	0.000	0.000	0.000	0.000
224	A	250	VAL	0	-0.005	-0.004	42.900	-0.046	-0.046	0.000	0.000	0.000	0.000
225	A	251	THR	0	0.057	0.029	45.239	0.193	0.193	0.000	0.000	0.000	0.000
226	A	252	VAL	0	-0.034	-0.019	48.775	-0.043	-0.043	0.000	0.000	0.000	0.000
227	A	253	LEU	0	-0.004	0.008	51.077	0.153	0.153	0.000	0.000	0.000	0.000
228	A	254	PRO	0	-0.016	-0.032	53.661	0.058	0.058	0.000	0.000	0.000	0.000
229	A	255	PRO	0	-0.006	-0.021	55.533	-0.084	-0.084	0.000	0.000	0.000	0.000
230	A	256	LYS	0	0.025	0.039	56.536	-0.141	-0.141	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:CYS)