FMO DATABASE

FMODB ID: Q51RY

Calculation Name: 6WXL-A-Other547

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose

Ligand 3-letter code: NAG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6WXL

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: ElectronMicroscopy

Registration Date: 2025-10-06

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	312
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3984655.145749
FMO2-HF: Nuclear repulsion	3861824.060718
FMO2-HF: Total energy	-122831.085031
FMO2-MP2: Total energy	-123182.819451

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:11:ASP)

Summations of interaction energy for fragment #1(A:11:ASP)

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.
-2.184	0.086000000000001	-0.025	-1.029	-1.215	0.003

Interaction energy analysis for fragmet #1(A:11:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.046 / q_NPA : -0.028

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	13	ILE	0	0.040	0.029	3.840	-0.186	2.084	-0.025	-1.029	-1.215	0.003
4	A	14	CYS	0	-0.031	-0.018	6.913	-0.583	-0.583	0.000	0.000	0.000	0.000
5	A	15	LEU	0	0.034	0.017	10.295	0.404	0.404	0.000	0.000	0.000	0.000
6	A	16	GLY	0	0.022	0.010	13.904	-0.161	-0.161	0.000	0.000	0.000	0.000
7	A	17	HIS	0	-0.071	-0.033	16.945	0.099	0.099	0.000	0.000	0.000	0.000
8	A	18	HIS	0	0.009	-0.003	20.281	-0.047	-0.047	0.000	0.000	0.000	0.000
9	A	19	ALA	0	0.057	0.037	22.434	0.014	0.014	0.000	0.000	0.000	0.000
10	A	20	VAL	0	-0.007	-0.008	24.849	0.025	0.025	0.000	0.000	0.000	0.000
11	A	21	SER	0	0.031	0.012	27.272	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	22	ASN	0	-0.036	-0.019	28.740	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	23	GLY	0	0.029	0.031	32.071	0.009	0.009	0.000	0.000	0.000	0.000
14	A	24	THR	0	-0.058	-0.027	33.007	0.043	0.043	0.000	0.000	0.000	0.000
15	A	25	LYS	1	0.847	0.914	35.705	0.488	0.488	0.000	0.000	0.000	0.000
16	A	26	VAL	0	0.018	0.010	36.493	0.029	0.029	0.000	0.000	0.000	0.000
17	A	27	ASN	0	-0.072	-0.047	39.137	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	28	THR	0	0.029	0.017	36.660	0.003	0.003	0.000	0.000	0.000	0.000
19	A	29	LEU	0	-0.006	-0.018	39.785	0.008	0.008	0.000	0.000	0.000	0.000
20	A	30	THR	0	0.014	0.011	37.744	0.014	0.014	0.000	0.000	0.000	0.000
21	A	31	GLU	-1	-0.921	-0.950	34.914	-0.569	-0.569	0.000	0.000	0.000	0.000
22	A	32	ARG	1	0.940	0.954	39.247	0.341	0.341	0.000	0.000	0.000	0.000
23	A	33	GLY	0	0.015	0.013	39.269	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	34	VAL	0	0.001	-0.001	33.750	-0.023	-0.023	0.000	0.000	0.000	0.000
25	A	35	GLU	-1	-0.765	-0.869	31.633	-0.535	-0.535	0.000	0.000	0.000	0.000
26	A	36	VAL	0	-0.016	-0.006	31.660	-0.035	-0.035	0.000	0.000	0.000	0.000
27	A	37	VAL	0	-0.001	-0.004	27.371	0.022	0.022	0.000	0.000	0.000	0.000
28	A	38	ASN	0	0.008	0.001	30.732	0.026	0.026	0.000	0.000	0.000	0.000
29	A	39	ALA	0	0.012	0.006	33.872	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	40	THR	0	0.008	0.014	37.354	0.013	0.013	0.000	0.000	0.000	0.000
31	A	41	GLU	-1	-0.727	-0.818	40.820	-0.265	-0.265	0.000	0.000	0.000	0.000
32	A	42	THR	0	-0.001	-0.021	44.450	0.005	0.005	0.000	0.000	0.000	0.000
33	A	43	VAL	0	-0.092	-0.052	46.362	0.012	0.012	0.000	0.000	0.000	0.000
34	A	44	GLU	-1	-0.723	-0.838	49.924	-0.195	-0.195	0.000	0.000	0.000	0.000
35	A	45	ARG	1	0.792	0.854	48.078	0.232	0.232	0.000	0.000	0.000	0.000
36	A	46	THR	0	-0.086	-0.042	52.377	0.006	0.006	0.000	0.000	0.000	0.000
37	A	47	ASN	0	0.019	0.009	54.772	0.007	0.007	0.000	0.000	0.000	0.000
38	A	48	ILE	0	0.062	0.032	57.296	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	49	PRO	0	0.009	0.024	59.806	0.003	0.003	0.000	0.000	0.000	0.000
40	A	50	ARG	1	0.862	0.897	60.977	0.114	0.114	0.000	0.000	0.000	0.000
41	A	51	ILE	0	-0.029	0.007	64.155	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	52	CYS	0	-0.050	-0.015	59.971	0.003	0.003	0.000	0.000	0.000	0.000
43	A	53	SER	0	0.034	0.020	64.128	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	54	LYS	1	0.900	0.965	62.395	0.085	0.085	0.000	0.000	0.000	0.000
45	A	55	GLY	0	0.007	0.000	65.184	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	56	LYS	1	0.831	0.934	64.369	0.095	0.095	0.000	0.000	0.000	0.000
47	A	57	ARG	1	0.850	0.918	69.161	0.063	0.063	0.000	0.000	0.000	0.000
48	A	58	THR	0	-0.001	-0.024	70.120	0.000	0.000	0.000	0.000	0.000	0.000
49	A	59	VAL	0	-0.015	-0.001	73.089	0.003	0.003	0.000	0.000	0.000	0.000
50	A	60	ASP	-1	-0.808	-0.881	74.944	-0.083	-0.083	0.000	0.000	0.000	0.000
51	A	61	LEU	0	0.013	0.008	76.636	0.003	0.003	0.000	0.000	0.000	0.000
52	A	62	GLY	0	0.002	0.012	78.623	0.002	0.002	0.000	0.000	0.000	0.000
53	A	63	GLN	0	0.033	-0.002	80.089	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	64	CYS	0	-0.110	-0.031	83.059	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	65	GLY	0	0.041	0.022	82.396	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	66	LEU	0	0.030	0.000	78.958	0.002	0.002	0.000	0.000	0.000	0.000
57	A	67	LEU	0	-0.032	-0.010	82.643	0.002	0.002	0.000	0.000	0.000	0.000
58	A	68	GLY	0	0.052	0.030	85.871	0.002	0.002	0.000	0.000	0.000	0.000
59	A	69	THR	0	-0.059	-0.032	83.661	0.003	0.003	0.000	0.000	0.000	0.000
60	A	70	ILE	0	-0.014	-0.005	85.694	0.002	0.002	0.000	0.000	0.000	0.000
61	A	71	THR	0	0.022	0.011	89.243	0.001	0.001	0.000	0.000	0.000	0.000
62	A	72	GLY	0	0.073	0.032	90.907	0.002	0.002	0.000	0.000	0.000	0.000
63	A	73	PRO	0	-0.027	-0.015	89.794	0.002	0.002	0.000	0.000	0.000	0.000
64	A	74	PRO	0	0.020	-0.011	91.192	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	75	GLN	0	-0.065	-0.039	87.286	0.002	0.002	0.000	0.000	0.000	0.000
66	A	77	ASP	-1	-0.737	-0.822	87.948	-0.051	-0.051	0.000	0.000	0.000	0.000
67	A	78	GLN	0	0.008	0.002	84.879	0.002	0.002	0.000	0.000	0.000	0.000
68	A	79	PHE	0	-0.011	-0.014	80.868	0.000	0.000	0.000	0.000	0.000	0.000
69	A	80	LEU	0	-0.022	0.002	85.404	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	81	GLU	-1	-0.784	-0.886	86.516	-0.046	-0.046	0.000	0.000	0.000	0.000
71	A	82	PHE	0	0.017	0.020	78.830	0.001	0.001	0.000	0.000	0.000	0.000
72	A	83	SER	0	0.023	-0.001	79.170	0.000	0.000	0.000	0.000	0.000	0.000
73	A	84	ALA	0	-0.039	-0.021	75.488	0.000	0.000	0.000	0.000	0.000	0.000
74	A	85	ASP	-1	-0.779	-0.876	70.931	-0.067	-0.067	0.000	0.000	0.000	0.000
75	A	86	LEU	0	-0.046	-0.025	68.330	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	87	ILE	0	0.005	0.006	72.017	0.002	0.002	0.000	0.000	0.000	0.000
77	A	88	ILE	0	-0.004	-0.006	71.239	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	89	GLU	-1	-0.791	-0.871	74.348	-0.082	-0.082	0.000	0.000	0.000	0.000
79	A	90	ARG	1	0.754	0.833	71.940	0.085	0.085	0.000	0.000	0.000	0.000
80	A	91	ARG	1	0.931	0.960	74.130	0.098	0.098	0.000	0.000	0.000	0.000
81	A	92	GLU	-1	-0.865	-0.944	78.488	-0.082	-0.082	0.000	0.000	0.000	0.000
82	A	93	GLY	0	0.016	0.029	81.003	0.003	0.003	0.000	0.000	0.000	0.000
83	A	94	SER	0	-0.031	-0.011	82.580	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	95	ASP	-1	-0.794	-0.916	84.960	-0.069	-0.069	0.000	0.000	0.000	0.000
85	A	96	VAL	0	-0.039	-0.018	87.437	0.002	0.002	0.000	0.000	0.000	0.000
86	A	97	CYS	0	-0.055	0.011	91.006	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	98	TYR	0	0.054	0.018	93.815	0.000	0.000	0.000	0.000	0.000	0.000
88	A	99	PRO	0	-0.021	0.006	94.496	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	100	GLY	0	0.040	-0.006	93.638	0.002	0.002	0.000	0.000	0.000	0.000
90	A	101	LYS	1	0.882	0.955	88.727	0.067	0.067	0.000	0.000	0.000	0.000
91	A	102	PHE	0	0.072	0.040	88.179	0.002	0.002	0.000	0.000	0.000	0.000
92	A	103	VAL	0	-0.008	0.000	89.572	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	104	ASN	0	0.016	-0.003	86.290	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	105	GLU	-1	-0.808	-0.902	84.450	-0.074	-0.074	0.000	0.000	0.000	0.000
95	A	106	GLU	-1	-0.771	-0.881	78.297	-0.084	-0.084	0.000	0.000	0.000	0.000
96	A	107	ALA	0	0.006	0.008	80.386	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	108	LEU	0	0.005	0.009	81.657	0.001	0.001	0.000	0.000	0.000	0.000
98	A	109	ARG	1	0.821	0.888	79.591	0.077	0.077	0.000	0.000	0.000	0.000
99	A	110	GLN	0	-0.039	-0.022	76.389	0.000	0.000	0.000	0.000	0.000	0.000
100	A	111	ILE	0	0.021	0.014	77.641	0.000	0.000	0.000	0.000	0.000	0.000
101	A	112	LEU	0	-0.006	-0.009	79.557	0.001	0.001	0.000	0.000	0.000	0.000
102	A	113	ARG	1	0.774	0.872	74.728	0.085	0.085	0.000	0.000	0.000	0.000
103	A	114	GLU	-1	-0.865	-0.925	73.887	-0.077	-0.077	0.000	0.000	0.000	0.000
104	A	115	SER	0	-0.033	-0.033	75.908	0.002	0.002	0.000	0.000	0.000	0.000
105	A	116	GLY	0	0.035	0.026	76.585	0.003	0.003	0.000	0.000	0.000	0.000
106	A	117	GLY	0	0.009	0.001	77.564	0.001	0.001	0.000	0.000	0.000	0.000
107	A	118	ILE	0	-0.067	-0.039	80.717	0.000	0.000	0.000	0.000	0.000	0.000
108	A	119	ASP	-1	-0.817	-0.899	84.477	-0.046	-0.046	0.000	0.000	0.000	0.000
109	A	120	LYS	1	0.734	0.842	87.222	0.053	0.053	0.000	0.000	0.000	0.000
110	A	121	GLU	-1	-0.856	-0.915	90.853	-0.039	-0.039	0.000	0.000	0.000	0.000
111	A	122	ALA	0	0.000	-0.002	93.756	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	123	MET	0	-0.037	-0.027	96.175	0.001	0.001	0.000	0.000	0.000	0.000
113	A	124	GLY	0	0.011	0.015	99.676	0.001	0.001	0.000	0.000	0.000	0.000
114	A	125	PHE	0	-0.051	-0.030	101.357	0.001	0.001	0.000	0.000	0.000	0.000
115	A	126	THR	0	0.047	0.032	104.887	0.000	0.000	0.000	0.000	0.000	0.000
116	A	127	TYR	0	0.031	0.000	103.599	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	128	SER	0	0.013	-0.001	110.414	0.001	0.001	0.000	0.000	0.000	0.000
118	A	129	GLY	0	0.053	0.023	114.205	0.000	0.000	0.000	0.000	0.000	0.000
119	A	130	ILE	0	-0.011	0.021	109.864	0.000	0.000	0.000	0.000	0.000	0.000
120	A	131	ARG	1	0.882	0.948	111.032	0.039	0.039	0.000	0.000	0.000	0.000
121	A	132	THR	0	0.019	-0.008	106.000	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	133	ASN	0	-0.012	-0.002	106.032	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	134	GLY	0	0.037	0.026	106.237	0.000	0.000	0.000	0.000	0.000	0.000
124	A	135	ALA	0	-0.019	-0.012	103.308	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	136	THR	0	-0.001	-0.013	100.078	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	137	SER	0	0.023	0.006	101.371	0.001	0.001	0.000	0.000	0.000	0.000
127	A	138	SER	0	-0.008	-0.007	97.114	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	140	ARG	1	0.904	0.957	96.530	0.050	0.050	0.000	0.000	0.000	0.000
129	A	141	ARG	1	0.816	0.851	94.022	0.049	0.049	0.000	0.000	0.000	0.000
130	A	143	SER	0	-0.004	-0.005	97.854	0.001	0.001	0.000	0.000	0.000	0.000
131	A	144	GLY	0	0.048	0.036	100.239	0.001	0.001	0.000	0.000	0.000	0.000
132	A	145	SER	0	-0.051	-0.032	100.936	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	146	SER	0	0.037	0.034	99.202	0.001	0.001	0.000	0.000	0.000	0.000
134	A	147	PHE	0	0.038	0.001	99.470	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	148	TYR	0	-0.007	-0.004	92.725	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	149	ALA	0	0.002	0.004	94.266	0.001	0.001	0.000	0.000	0.000	0.000
137	A	150	GLU	-1	-0.767	-0.861	91.983	-0.049	-0.049	0.000	0.000	0.000	0.000
138	A	151	MET	0	-0.067	-0.019	95.746	0.000	0.000	0.000	0.000	0.000	0.000
139	A	152	LYS	1	0.852	0.906	98.381	0.041	0.041	0.000	0.000	0.000	0.000
140	A	153	TRP	0	-0.040	-0.022	102.204	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	154	LEU	0	-0.011	0.000	104.179	0.001	0.001	0.000	0.000	0.000	0.000
142	A	155	LEU	0	-0.016	-0.008	107.357	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	156	SER	0	0.064	0.016	110.436	0.001	0.001	0.000	0.000	0.000	0.000
144	A	157	ASN	0	-0.073	-0.056	114.208	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	158	THR	0	0.034	0.003	116.345	0.000	0.000	0.000	0.000	0.000	0.000
146	A	158	ASP	-1	-0.926	-0.955	115.721	-0.038	-0.038	0.000	0.000	0.000	0.000
147	A	158	ASN	0	-0.044	-0.037	116.291	0.000	0.000	0.000	0.000	0.000	0.000
148	A	159	ALA	0	-0.024	0.012	117.716	0.001	0.001	0.000	0.000	0.000	0.000
149	A	160	ALA	0	0.001	-0.012	117.106	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	161	PHE	0	-0.006	0.004	109.666	0.000	0.000	0.000	0.000	0.000	0.000
151	A	162	PRO	0	0.002	-0.003	114.428	0.000	0.000	0.000	0.000	0.000	0.000
152	A	163	GLN	0	0.030	0.013	110.506	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	164	MET	0	-0.045	-0.013	110.034	0.001	0.001	0.000	0.000	0.000	0.000
154	A	165	THR	0	-0.003	-0.011	107.234	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	166	LYS	1	0.851	0.944	104.981	0.037	0.037	0.000	0.000	0.000	0.000
156	A	167	SER	0	0.007	-0.006	103.078	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	168	TYR	0	0.049	0.030	95.236	0.000	0.000	0.000	0.000	0.000	0.000
158	A	169	LYS	1	0.941	0.984	98.476	0.036	0.036	0.000	0.000	0.000	0.000
159	A	170	ASN	0	-0.003	-0.006	90.804	0.001	0.001	0.000	0.000	0.000	0.000
160	A	171	THR	0	0.010	-0.002	94.948	0.000	0.000	0.000	0.000	0.000	0.000
161	A	172	ARG	1	0.812	0.904	87.743	0.045	0.045	0.000	0.000	0.000	0.000
162	A	173	LYS	1	0.930	0.949	87.902	0.038	0.038	0.000	0.000	0.000	0.000
163	A	174	ASN	0	0.061	0.043	83.447	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	175	PRO	0	0.016	-0.003	85.138	0.001	0.001	0.000	0.000	0.000	0.000
165	A	176	ALA	0	-0.015	0.019	87.436	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	177	LEU	0	-0.001	-0.005	86.221	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	178	ILE	0	-0.020	-0.007	89.464	0.001	0.001	0.000	0.000	0.000	0.000
168	A	179	VAL	0	0.040	0.000	90.773	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	180	TRP	0	-0.011	-0.002	93.762	0.002	0.002	0.000	0.000	0.000	0.000
170	A	181	GLY	0	0.022	0.004	96.061	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	182	ILE	0	-0.034	-0.012	98.094	0.001	0.001	0.000	0.000	0.000	0.000
172	A	183	HIS	0	-0.006	0.002	99.867	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	184	HIS	0	0.040	0.031	98.724	0.002	0.002	0.000	0.000	0.000	0.000
174	A	185	SER	0	0.030	0.003	102.579	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	186	GLY	0	0.080	0.034	104.774	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	187	SER	0	-0.026	-0.022	105.635	0.000	0.000	0.000	0.000	0.000	0.000
177	A	188	THR	0	0.064	0.029	109.209	0.001	0.001	0.000	0.000	0.000	0.000
178	A	189	ALA	0	0.032	0.030	111.825	0.001	0.001	0.000	0.000	0.000	0.000
179	A	190	GLU	-1	-0.809	-0.891	108.097	-0.044	-0.044	0.000	0.000	0.000	0.000
180	A	191	GLN	0	-0.031	-0.026	108.000	0.000	0.000	0.000	0.000	0.000	0.000
181	A	192	THR	0	-0.008	-0.020	110.721	0.001	0.001	0.000	0.000	0.000	0.000
182	A	193	LYS	1	0.871	0.935	110.980	0.044	0.044	0.000	0.000	0.000	0.000
183	A	194	LEU	0	0.006	0.007	108.098	0.001	0.001	0.000	0.000	0.000	0.000
184	A	195	TYR	0	0.002	0.003	105.915	0.001	0.001	0.000	0.000	0.000	0.000
185	A	196	GLY	0	0.122	0.089	112.563	0.001	0.001	0.000	0.000	0.000	0.000
186	A	197	SER	0	-0.012	-0.021	114.945	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	198	GLY	0	0.008	0.005	116.283	0.000	0.000	0.000	0.000	0.000	0.000
188	A	199	ASN	0	-0.021	-0.016	110.756	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	200	LYS	1	0.813	0.910	109.402	0.042	0.042	0.000	0.000	0.000	0.000
190	A	201	LEU	0	0.015	0.000	106.465	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	202	VAL	0	0.000	0.000	102.294	0.001	0.001	0.000	0.000	0.000	0.000
192	A	203	THR	0	0.014	0.014	103.303	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	204	VAL	0	-0.009	-0.004	98.146	0.001	0.001	0.000	0.000	0.000	0.000
194	A	205	GLY	0	0.024	0.015	99.889	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	206	SER	0	0.017	-0.010	95.398	0.001	0.001	0.000	0.000	0.000	0.000
196	A	207	SER	0	0.030	0.018	95.998	0.001	0.001	0.000	0.000	0.000	0.000
197	A	208	ASN	0	-0.010	0.001	89.822	0.000	0.000	0.000	0.000	0.000	0.000
198	A	209	TYR	0	0.006	-0.004	93.092	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	210	GLN	0	0.011	-0.007	95.646	0.002	0.002	0.000	0.000	0.000	0.000
200	A	211	GLN	0	-0.036	-0.003	94.142	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	212	SER	0	0.019	-0.004	99.303	0.001	0.001	0.000	0.000	0.000	0.000
202	A	213	PHE	0	-0.006	-0.004	97.053	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	214	VAL	0	0.042	0.026	102.368	0.001	0.001	0.000	0.000	0.000	0.000
204	A	215	PRO	0	-0.047	-0.002	103.503	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	216	SER	0	0.020	-0.003	102.299	0.001	0.001	0.000	0.000	0.000	0.000
206	A	217	PRO	0	-0.050	-0.023	103.896	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	218	GLY	0	-0.005	-0.015	105.566	0.000	0.000	0.000	0.000	0.000	0.000
208	A	219	ALA	0	-0.009	0.008	104.441	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	220	ARG	1	0.857	0.923	99.109	0.055	0.055	0.000	0.000	0.000	0.000
210	A	221	THR	0	0.036	0.012	95.811	0.001	0.001	0.000	0.000	0.000	0.000
211	A	222	GLN	0	0.027	0.016	98.815	0.001	0.001	0.000	0.000	0.000	0.000
212	A	223	VAL	0	0.019	0.004	93.691	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	224	ASN	0	-0.003	-0.016	92.971	0.001	0.001	0.000	0.000	0.000	0.000
214	A	225	GLY	0	0.058	0.041	96.642	0.001	0.001	0.000	0.000	0.000	0.000
215	A	226	GLN	0	-0.078	-0.037	99.543	0.003	0.003	0.000	0.000	0.000	0.000
216	A	227	SER	0	0.088	0.063	99.802	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	228	GLY	0	-0.020	-0.003	101.488	0.000	0.000	0.000	0.000	0.000	0.000
218	A	229	ARG	1	0.816	0.885	96.151	0.058	0.058	0.000	0.000	0.000	0.000
219	A	230	ILE	0	-0.006	-0.006	96.639	0.002	0.002	0.000	0.000	0.000	0.000
220	A	231	ASP	-1	-0.847	-0.896	95.066	-0.061	-0.061	0.000	0.000	0.000	0.000
221	A	232	PHE	0	-0.005	-0.019	92.333	0.002	0.002	0.000	0.000	0.000	0.000
222	A	233	HIS	1	0.867	0.930	92.679	0.055	0.055	0.000	0.000	0.000	0.000
223	A	234	TRP	0	0.013	-0.002	85.176	0.001	0.001	0.000	0.000	0.000	0.000
224	A	235	LEU	0	-0.018	0.003	90.735	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	236	MET	0	0.021	0.019	85.364	0.000	0.000	0.000	0.000	0.000	0.000
226	A	237	LEU	0	-0.004	0.000	89.762	0.000	0.000	0.000	0.000	0.000	0.000
227	A	238	ASN	0	0.041	0.026	88.999	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	239	PRO	0	-0.003	-0.010	88.513	0.001	0.001	0.000	0.000	0.000	0.000
229	A	240	ASN	0	-0.037	-0.026	91.668	0.001	0.001	0.000	0.000	0.000	0.000
230	A	241	ASP	-1	-0.833	-0.892	94.089	-0.045	-0.045	0.000	0.000	0.000	0.000
231	A	242	THR	0	-0.064	-0.061	96.144	0.001	0.001	0.000	0.000	0.000	0.000
232	A	243	VAL	0	-0.018	0.009	97.162	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	244	THR	0	0.001	-0.007	99.171	0.002	0.002	0.000	0.000	0.000	0.000
234	A	245	PHE	0	0.022	0.009	97.977	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	246	SER	0	-0.006	-0.022	103.635	0.001	0.001	0.000	0.000	0.000	0.000
236	A	247	PHE	0	-0.019	-0.016	105.852	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	248	ASN	0	0.071	0.046	108.111	0.000	0.000	0.000	0.000	0.000	0.000
238	A	249	GLY	0	0.021	0.011	108.917	0.001	0.001	0.000	0.000	0.000	0.000
239	A	250	ALA	0	-0.039	-0.019	105.120	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	251	PHE	0	0.002	0.012	100.871	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	252	ILE	0	-0.049	-0.018	99.218	0.001	0.001	0.000	0.000	0.000	0.000
242	A	253	ALA	0	0.048	0.033	99.802	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	254	PRO	0	0.032	0.001	96.813	0.000	0.000	0.000	0.000	0.000	0.000
244	A	255	ASP	-1	-0.899	-0.924	97.799	-0.040	-0.040	0.000	0.000	0.000	0.000
245	A	256	ARG	1	0.809	0.881	92.090	0.046	0.046	0.000	0.000	0.000	0.000
246	A	257	ALA	0	-0.021	0.010	93.232	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	258	SER	0	0.017	0.003	87.278	0.001	0.001	0.000	0.000	0.000	0.000
248	A	259	PHE	0	-0.015	-0.009	86.834	0.000	0.000	0.000	0.000	0.000	0.000
249	A	260	LEU	0	0.011	0.000	81.418	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	261	ARG	1	0.804	0.914	80.572	0.053	0.053	0.000	0.000	0.000	0.000
251	A	262	GLY	0	-0.008	-0.007	77.807	0.001	0.001	0.000	0.000	0.000	0.000
252	A	263	LYS	1	0.794	0.910	72.946	0.068	0.068	0.000	0.000	0.000	0.000
253	A	265	SER	0	0.002	0.013	72.813	0.002	0.002	0.000	0.000	0.000	0.000
254	A	266	MET	0	-0.048	-0.009	66.352	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	267	GLY	0	0.029	0.012	71.593	0.002	0.002	0.000	0.000	0.000	0.000
256	A	268	ILE	0	-0.033	-0.013	68.325	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	269	GLN	0	-0.022	-0.022	71.116	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	270	SER	0	0.009	0.003	69.269	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	271	GLY	0	0.004	0.011	70.272	0.004	0.004	0.000	0.000	0.000	0.000
260	A	272	VAL	0	-0.026	0.009	66.348	0.001	0.001	0.000	0.000	0.000	0.000
261	A	273	GLN	0	0.032	0.014	67.996	0.002	0.002	0.000	0.000	0.000	0.000
262	A	274	VAL	0	0.036	0.015	68.382	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	275	ASP	-1	-0.792	-0.899	63.903	-0.097	-0.097	0.000	0.000	0.000	0.000
264	A	276	ALA	0	0.033	0.020	66.562	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	276	ASP	-1	-0.885	-0.940	62.620	-0.080	-0.080	0.000	0.000	0.000	0.000
266	A	278	GLU	-1	-0.920	-0.957	59.676	-0.087	-0.087	0.000	0.000	0.000	0.000
267	A	279	GLY	0	0.024	-0.003	59.743	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	280	ASP	-1	-0.881	-0.950	59.887	-0.099	-0.099	0.000	0.000	0.000	0.000
269	A	281	CYS	0	-0.074	0.002	58.548	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	282	TYR	0	0.004	-0.020	61.458	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	283	TYR	0	-0.023	-0.037	61.566	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	284	SER	0	-0.023	-0.002	65.252	0.003	0.003	0.000	0.000	0.000	0.000
273	A	285	GLY	0	0.020	0.006	65.381	0.004	0.004	0.000	0.000	0.000	0.000
274	A	286	GLY	0	-0.016	-0.006	63.411	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	287	THR	0	-0.016	-0.024	60.393	0.004	0.004	0.000	0.000	0.000	0.000
276	A	288	ILE	0	-0.020	-0.012	56.076	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	289	ILE	0	-0.008	-0.009	54.589	0.004	0.004	0.000	0.000	0.000	0.000
278	A	290	SER	0	-0.024	-0.018	50.722	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	291	ASN	0	0.016	0.007	47.249	0.011	0.011	0.000	0.000	0.000	0.000
280	A	292	LEU	0	0.000	0.016	46.456	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	293	PRO	0	0.007	0.008	47.678	0.009	0.009	0.000	0.000	0.000	0.000
282	A	294	PHE	0	-0.021	-0.022	48.033	0.008	0.008	0.000	0.000	0.000	0.000
283	A	295	GLN	0	0.039	0.017	52.206	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	296	ASN	0	-0.074	-0.056	54.649	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	297	ILE	0	-0.011	0.016	55.952	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	298	ASP	-1	-0.775	-0.909	59.098	-0.126	-0.126	0.000	0.000	0.000	0.000
287	A	299	SER	0	-0.035	-0.013	61.517	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	300	ARG	1	0.857	0.928	63.094	0.113	0.113	0.000	0.000	0.000	0.000
289	A	301	ALA	0	0.008	0.014	61.666	0.004	0.004	0.000	0.000	0.000	0.000
290	A	302	VAL	0	-0.006	-0.013	63.716	0.000	0.000	0.000	0.000	0.000	0.000
291	A	303	GLY	0	0.031	0.017	63.744	0.001	0.001	0.000	0.000	0.000	0.000
292	A	304	LYS	1	0.913	0.952	59.230	0.099	0.099	0.000	0.000	0.000	0.000
293	A	306	PRO	0	0.032	0.022	53.617	0.000	0.000	0.000	0.000	0.000	0.000
294	A	307	ARG	1	0.931	0.961	54.167	0.157	0.157	0.000	0.000	0.000	0.000
295	A	308	TYR	0	0.007	0.017	55.457	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	309	VAL	0	-0.026	-0.002	52.483	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	310	LYS	1	0.995	0.996	55.571	0.198	0.198	0.000	0.000	0.000	0.000
298	A	311	GLN	0	-0.001	-0.001	50.694	0.007	0.007	0.000	0.000	0.000	0.000
299	A	312	ARG	1	1.016	1.007	48.947	0.244	0.244	0.000	0.000	0.000	0.000
300	A	313	SER	0	-0.085	-0.073	46.853	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	314	LEU	0	-0.046	-0.026	46.006	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	315	LEU	0	0.009	0.031	40.917	0.006	0.006	0.000	0.000	0.000	0.000
303	A	316	LEU	0	0.014	0.018	39.563	-0.011	-0.011	0.000	0.000	0.000	0.000
304	A	317	ALA	0	0.026	0.002	34.783	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	318	THR	0	-0.026	-0.024	35.128	0.007	0.007	0.000	0.000	0.000	0.000
306	A	319	GLY	0	0.009	0.017	31.015	0.002	0.002	0.000	0.000	0.000	0.000
307	A	320	MET	0	-0.004	0.009	24.317	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	321	LYS	1	0.952	0.971	28.915	0.687	0.687	0.000	0.000	0.000	0.000
309	A	322	ASN	0	-0.019	-0.024	27.453	-0.087	-0.087	0.000	0.000	0.000	0.000
310	A	323	VAL	0	-0.038	-0.025	23.521	0.033	0.033	0.000	0.000	0.000	0.000
311	A	324	PRO	0	-0.048	-0.016	23.746	-0.046	-0.046	0.000	0.000	0.000	0.000
312	A	325	GLU	-2	-1.877	-1.926	18.719	-2.771	-2.771	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ASP)