FMO DATABASE

FMODB ID: JVM79

Calculation Name: 1MQL-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | 2-acetamido-2-deoxy-alpha-d-glucopyranose | alpha-d-mannopyranose

Ligand 3-letter code: NAG | NDG | MAN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1MQL

Chain ID: A

ChEMBL ID:

UniProt ID: P03442

Base Structure: X-ray

Registration Date: 2025-10-05

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	314
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4120357.565531
FMO2-HF: Nuclear repulsion	3996350.956496
FMO2-HF: Total energy	-124006.609036
FMO2-MP2: Total energy	-124364.866363

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:9:SER)

Summations of interaction energy for fragment #1(A:9:SER)

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.
4.175	7.474	0.665	-2.217	-1.747	-0.017

Interaction energy analysis for fragmet #1(A:9:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.858 / q_NPA : 0.919

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	11	ALA	0	0.036	0.011	2.707	-20.095	-16.796	0.665	-2.217	-1.747	-0.017
4	A	12	THR	0	-0.028	-0.029	5.574	3.554	3.554	0.000	0.000	0.000	0.000
5	A	13	LEU	0	0.017	0.021	9.127	0.210	0.210	0.000	0.000	0.000	0.000
6	A	14	CYS	0	-0.003	0.003	12.449	0.427	0.427	0.000	0.000	0.000	0.000
7	A	15	LEU	0	0.034	0.020	15.663	0.342	0.342	0.000	0.000	0.000	0.000
8	A	16	GLY	0	0.022	0.002	19.178	0.057	0.057	0.000	0.000	0.000	0.000
9	A	17	HIS	1	0.845	0.915	22.094	11.980	11.980	0.000	0.000	0.000	0.000
10	A	18	HIS	0	0.040	0.013	25.437	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	19	ALA	0	0.057	0.040	27.450	0.113	0.113	0.000	0.000	0.000	0.000
12	A	20	VAL	0	-0.018	-0.010	29.792	-0.081	-0.081	0.000	0.000	0.000	0.000
13	A	21	PRO	0	-0.002	-0.005	32.685	0.019	0.019	0.000	0.000	0.000	0.000
14	A	22	ASN	0	0.000	0.006	34.144	0.164	0.164	0.000	0.000	0.000	0.000
15	A	23	GLY	0	0.015	0.017	37.405	0.001	0.001	0.000	0.000	0.000	0.000
16	A	24	THR	0	-0.104	-0.066	37.892	0.309	0.309	0.000	0.000	0.000	0.000
17	A	25	ILE	0	0.011	0.024	40.641	-0.138	-0.138	0.000	0.000	0.000	0.000
18	A	26	VAL	0	-0.024	-0.021	41.876	0.167	0.167	0.000	0.000	0.000	0.000
19	A	27	LYS	1	0.941	0.980	43.816	6.400	6.400	0.000	0.000	0.000	0.000
20	A	28	THR	0	-0.017	-0.016	41.447	0.023	0.023	0.000	0.000	0.000	0.000
21	A	29	ILE	0	-0.011	-0.013	44.737	0.151	0.151	0.000	0.000	0.000	0.000
22	A	30	THR	0	-0.059	-0.040	41.809	0.090	0.090	0.000	0.000	0.000	0.000
23	A	31	ASP	-1	-0.844	-0.899	41.423	-7.853	-7.853	0.000	0.000	0.000	0.000
24	A	32	ASP	-1	-0.913	-0.960	44.445	-6.726	-6.726	0.000	0.000	0.000	0.000
25	A	33	GLN	0	-0.064	-0.053	44.196	0.035	0.035	0.000	0.000	0.000	0.000
26	A	34	ILE	0	0.011	0.011	37.373	-0.169	-0.169	0.000	0.000	0.000	0.000
27	A	35	GLU	-1	-0.839	-0.899	36.190	-8.646	-8.646	0.000	0.000	0.000	0.000
28	A	36	VAL	0	-0.007	-0.005	36.479	-0.258	-0.258	0.000	0.000	0.000	0.000
29	A	37	THR	0	-0.028	-0.026	32.177	0.208	0.208	0.000	0.000	0.000	0.000
30	A	38	ASN	0	0.033	0.016	35.570	0.129	0.129	0.000	0.000	0.000	0.000
31	A	39	ALA	0	0.025	0.021	38.850	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	40	THR	0	0.010	0.017	42.386	0.088	0.088	0.000	0.000	0.000	0.000
33	A	41	GLU	-1	-0.751	-0.848	45.727	-6.320	-6.320	0.000	0.000	0.000	0.000
34	A	42	LEU	0	-0.010	0.000	48.918	0.049	0.049	0.000	0.000	0.000	0.000
35	A	43	VAL	0	-0.025	-0.017	51.886	0.142	0.142	0.000	0.000	0.000	0.000
36	A	44	GLN	0	0.033	0.027	54.863	-0.149	-0.149	0.000	0.000	0.000	0.000
37	A	45	SER	0	0.009	-0.006	55.702	0.111	0.111	0.000	0.000	0.000	0.000
38	A	46	SER	0	-0.016	0.000	58.305	0.086	0.086	0.000	0.000	0.000	0.000
39	A	47	SER	0	-0.021	-0.035	59.976	0.013	0.013	0.000	0.000	0.000	0.000
40	A	48	THR	0	0.019	0.012	62.392	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	49	GLY	0	0.018	0.026	63.998	0.031	0.031	0.000	0.000	0.000	0.000
42	A	50	LYS	1	0.838	0.919	67.150	4.837	4.837	0.000	0.000	0.000	0.000
43	A	51	ILE	0	-0.011	-0.003	67.749	-0.079	-0.079	0.000	0.000	0.000	0.000
44	A	52	CYS	0	-0.049	-0.014	65.288	-0.040	-0.040	0.000	0.000	0.000	0.000
45	A	53	ASN	0	0.030	-0.004	68.868	-0.028	-0.028	0.000	0.000	0.000	0.000
46	A	54	ASN	0	-0.031	0.006	68.703	0.059	0.059	0.000	0.000	0.000	0.000
47	A	55	PRO	0	0.041	0.010	66.754	-0.058	-0.058	0.000	0.000	0.000	0.000
48	A	56	HIS	0	-0.093	-0.055	67.433	0.144	0.144	0.000	0.000	0.000	0.000
49	A	57	ARG	1	0.919	0.941	72.044	4.147	4.147	0.000	0.000	0.000	0.000
50	A	58	ILE	0	-0.003	0.005	71.841	0.052	0.052	0.000	0.000	0.000	0.000
51	A	59	LEU	0	0.002	0.014	76.262	0.030	0.030	0.000	0.000	0.000	0.000
52	A	60	ASP	-1	-0.825	-0.893	78.930	-4.106	-4.106	0.000	0.000	0.000	0.000
53	A	61	GLY	0	0.069	0.024	80.303	0.049	0.049	0.000	0.000	0.000	0.000
54	A	62	ARG	1	0.924	0.959	80.473	4.052	4.052	0.000	0.000	0.000	0.000
55	A	63	ALA	0	0.029	0.001	83.716	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	64	CYS	0	-0.092	-0.028	86.352	0.019	0.019	0.000	0.000	0.000	0.000
57	A	65	THR	0	0.008	0.003	85.866	-0.067	-0.067	0.000	0.000	0.000	0.000
58	A	66	LEU	0	-0.007	-0.004	83.647	0.036	0.036	0.000	0.000	0.000	0.000
59	A	67	ILE	0	0.004	-0.001	86.680	0.029	0.029	0.000	0.000	0.000	0.000
60	A	68	ASP	-1	-0.767	-0.849	90.059	-3.529	-3.529	0.000	0.000	0.000	0.000
61	A	69	ALA	0	-0.021	-0.011	88.556	0.041	0.041	0.000	0.000	0.000	0.000
62	A	70	LEU	0	-0.036	-0.007	90.088	0.027	0.027	0.000	0.000	0.000	0.000
63	A	71	LEU	0	-0.014	-0.011	91.693	0.041	0.041	0.000	0.000	0.000	0.000
64	A	72	GLY	0	0.069	0.038	94.031	0.043	0.043	0.000	0.000	0.000	0.000
65	A	73	ASP	-1	-0.724	-0.870	94.059	-3.387	-3.387	0.000	0.000	0.000	0.000
66	A	74	PRO	0	0.020	-0.003	95.152	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	75	HIS	1	0.747	0.872	90.725	3.531	3.531	0.000	0.000	0.000	0.000
68	A	77	ASP	-1	-0.704	-0.829	91.614	-3.396	-3.396	0.000	0.000	0.000	0.000
69	A	78	VAL	0	-0.026	-0.013	88.555	0.002	0.002	0.000	0.000	0.000	0.000
70	A	79	PHE	0	0.002	0.004	84.435	-0.025	-0.025	0.000	0.000	0.000	0.000
71	A	80	GLN	0	-0.028	-0.019	89.076	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	81	ASN	0	-0.044	-0.033	90.003	0.010	0.010	0.000	0.000	0.000	0.000
73	A	82	GLU	-1	-0.848	-0.894	84.187	-3.890	-3.890	0.000	0.000	0.000	0.000
74	A	83	THR	0	-0.070	-0.044	82.469	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	84	TRP	0	-0.052	-0.022	79.065	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	85	ASP	-1	-0.803	-0.858	74.468	-4.334	-4.334	0.000	0.000	0.000	0.000
77	A	86	LEU	0	-0.016	-0.017	72.724	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	87	PHE	0	0.063	0.033	76.487	0.008	0.008	0.000	0.000	0.000	0.000
79	A	88	VAL	0	0.010	-0.007	75.549	-0.044	-0.044	0.000	0.000	0.000	0.000
80	A	89	GLU	-1	-0.805	-0.901	78.553	-3.862	-3.862	0.000	0.000	0.000	0.000
81	A	90	ARG	1	0.776	0.845	75.615	4.154	4.154	0.000	0.000	0.000	0.000
82	A	91	SER	0	-0.067	-0.079	79.637	0.071	0.071	0.000	0.000	0.000	0.000
83	A	92	ASN	0	-0.009	-0.003	81.933	0.026	0.026	0.000	0.000	0.000	0.000
84	A	93	ALA	0	-0.034	-0.001	84.740	0.049	0.049	0.000	0.000	0.000	0.000
85	A	94	PHE	0	-0.023	-0.011	86.553	0.028	0.028	0.000	0.000	0.000	0.000
86	A	95	SER	0	0.025	-0.002	90.297	0.005	0.005	0.000	0.000	0.000	0.000
87	A	96	ASN	0	-0.114	-0.080	93.462	0.006	0.006	0.000	0.000	0.000	0.000
88	A	97	CYS	0	-0.034	0.064	96.627	0.004	0.004	0.000	0.000	0.000	0.000
89	A	98	TYR	0	0.024	-0.023	98.920	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	99	PRO	0	-0.072	-0.043	99.317	-0.034	-0.034	0.000	0.000	0.000	0.000
91	A	100	TYR	0	-0.031	-0.035	92.769	0.033	0.033	0.000	0.000	0.000	0.000
92	A	101	ASP	-1	-0.846	-0.902	96.369	-3.376	-3.376	0.000	0.000	0.000	0.000
93	A	102	ILE	0	-0.012	-0.004	92.627	0.014	0.014	0.000	0.000	0.000	0.000
94	A	103	PRO	0	0.009	0.010	93.498	-0.044	-0.044	0.000	0.000	0.000	0.000
95	A	104	ASP	-1	-0.788	-0.871	88.861	-3.695	-3.695	0.000	0.000	0.000	0.000
96	A	105	TYR	0	0.057	0.015	87.201	-0.043	-0.043	0.000	0.000	0.000	0.000
97	A	106	ALA	0	-0.047	-0.015	85.088	-0.033	-0.033	0.000	0.000	0.000	0.000
98	A	107	SER	0	-0.014	-0.042	85.469	-0.066	-0.066	0.000	0.000	0.000	0.000
99	A	108	LEU	0	-0.012	0.010	86.730	-0.026	-0.026	0.000	0.000	0.000	0.000
100	A	109	ARG	1	0.875	0.917	80.102	3.961	3.961	0.000	0.000	0.000	0.000
101	A	110	SER	0	-0.041	-0.012	82.107	-0.054	-0.054	0.000	0.000	0.000	0.000
102	A	111	LEU	0	0.011	-0.001	82.982	-0.036	-0.036	0.000	0.000	0.000	0.000
103	A	112	VAL	0	0.023	0.006	85.194	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	113	ALA	0	-0.017	-0.008	80.801	-0.020	-0.020	0.000	0.000	0.000	0.000
105	A	114	SER	0	0.000	0.001	80.074	-0.048	-0.048	0.000	0.000	0.000	0.000
106	A	115	SER	0	0.024	0.011	81.006	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	116	GLY	0	0.005	-0.004	81.394	0.011	0.011	0.000	0.000	0.000	0.000
108	A	117	THR	0	-0.042	-0.030	82.060	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	118	LEU	0	0.007	0.010	85.478	0.020	0.020	0.000	0.000	0.000	0.000
110	A	119	GLU	-1	-0.869	-0.912	88.496	-3.535	-3.535	0.000	0.000	0.000	0.000
111	A	120	PHE	0	-0.027	-0.011	90.371	0.014	0.014	0.000	0.000	0.000	0.000
112	A	121	ILE	0	0.017	0.011	94.093	0.003	0.003	0.000	0.000	0.000	0.000
113	A	122	THR	0	0.005	-0.008	96.904	0.003	0.003	0.000	0.000	0.000	0.000
114	A	123	GLU	-1	-0.740	-0.855	100.438	-3.254	-3.254	0.000	0.000	0.000	0.000
115	A	124	GLY	0	-0.009	-0.004	103.034	0.017	0.017	0.000	0.000	0.000	0.000
116	A	125	PHE	0	-0.017	-0.007	106.862	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	126	THR	0	0.072	0.023	108.687	0.008	0.008	0.000	0.000	0.000	0.000
118	A	127	TRP	0	-0.030	-0.022	106.487	0.032	0.032	0.000	0.000	0.000	0.000
119	A	128	THR	0	0.014	0.005	112.795	0.012	0.012	0.000	0.000	0.000	0.000
120	A	129	GLY	0	0.041	0.012	116.602	0.006	0.006	0.000	0.000	0.000	0.000
121	A	130	VAL	0	-0.043	-0.023	113.424	0.006	0.006	0.000	0.000	0.000	0.000
122	A	131	THR	0	-0.013	-0.004	114.496	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	132	GLN	0	-0.004	-0.005	110.380	-0.053	-0.053	0.000	0.000	0.000	0.000
124	A	133	ASN	0	0.003	-0.003	107.785	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	134	GLY	0	0.037	0.040	109.027	0.006	0.006	0.000	0.000	0.000	0.000
126	A	135	GLY	0	0.009	-0.006	106.758	-0.038	-0.038	0.000	0.000	0.000	0.000
127	A	136	SER	0	-0.021	-0.019	105.455	0.024	0.024	0.000	0.000	0.000	0.000
128	A	137	SER	0	-0.007	-0.008	105.723	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	138	ALA	0	-0.030	-0.015	102.723	-0.024	-0.024	0.000	0.000	0.000	0.000
130	A	140	LYS	1	0.872	0.951	101.889	3.078	3.078	0.000	0.000	0.000	0.000
131	A	141	ARG	1	0.846	0.915	98.382	3.237	3.237	0.000	0.000	0.000	0.000
132	A	142	GLY	0	0.039	0.024	101.577	0.027	0.027	0.000	0.000	0.000	0.000
133	A	143	PRO	0	0.036	0.001	103.173	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	144	ALA	0	0.017	0.024	106.386	0.024	0.024	0.000	0.000	0.000	0.000
135	A	145	ASN	0	0.012	0.002	105.725	-0.050	-0.050	0.000	0.000	0.000	0.000
136	A	146	GLY	0	0.050	0.033	103.873	0.020	0.020	0.000	0.000	0.000	0.000
137	A	147	PHE	0	0.049	-0.018	102.753	0.009	0.009	0.000	0.000	0.000	0.000
138	A	148	PHE	0	0.003	0.000	96.374	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	149	SER	0	-0.032	-0.027	96.983	0.025	0.025	0.000	0.000	0.000	0.000
140	A	150	ARG	1	0.846	0.929	94.471	3.440	3.440	0.000	0.000	0.000	0.000
141	A	151	LEU	0	-0.029	-0.006	98.895	0.013	0.013	0.000	0.000	0.000	0.000
142	A	152	ASN	0	-0.009	-0.024	101.751	0.021	0.021	0.000	0.000	0.000	0.000
143	A	153	TRP	0	-0.036	-0.016	105.585	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	154	LEU	0	-0.005	0.014	107.713	0.022	0.022	0.000	0.000	0.000	0.000
145	A	155	THR	0	-0.015	-0.016	111.100	0.004	0.004	0.000	0.000	0.000	0.000
146	A	156	LYS	1	0.914	0.948	114.393	2.729	2.729	0.000	0.000	0.000	0.000
147	A	157	SER	0	-0.019	-0.013	118.188	-0.020	-0.020	0.000	0.000	0.000	0.000
148	A	158	GLU	-1	-0.879	-0.921	120.404	-2.665	-2.665	0.000	0.000	0.000	0.000
149	A	159	SER	0	-0.059	-0.027	123.255	0.014	0.014	0.000	0.000	0.000	0.000
150	A	160	ALA	0	0.031	0.017	122.368	0.010	0.010	0.000	0.000	0.000	0.000
151	A	161	TYR	0	0.020	0.014	112.080	-0.026	-0.026	0.000	0.000	0.000	0.000
152	A	162	PRO	0	0.019	0.016	117.723	0.006	0.006	0.000	0.000	0.000	0.000
153	A	163	VAL	0	-0.002	-0.011	116.078	-0.025	-0.025	0.000	0.000	0.000	0.000
154	A	164	LEU	0	-0.021	0.009	112.014	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	165	ASN	0	0.035	0.000	112.068	-0.040	-0.040	0.000	0.000	0.000	0.000
156	A	166	VAL	0	0.001	0.017	107.941	0.018	0.018	0.000	0.000	0.000	0.000
157	A	167	THR	0	-0.010	-0.021	107.560	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	168	MET	0	0.003	0.018	102.658	0.013	0.013	0.000	0.000	0.000	0.000
159	A	169	PRO	0	0.015	0.006	103.107	-0.029	-0.029	0.000	0.000	0.000	0.000
160	A	170	ASN	0	-0.035	-0.029	95.270	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	171	ASN	0	0.007	-0.009	99.258	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	172	ASP	-1	-0.829	-0.896	95.143	-3.365	-3.365	0.000	0.000	0.000	0.000
163	A	173	ASN	0	-0.036	-0.035	90.085	0.015	0.015	0.000	0.000	0.000	0.000
164	A	174	PHE	0	-0.002	-0.006	90.185	-0.056	-0.056	0.000	0.000	0.000	0.000
165	A	175	ASP	-1	-0.837	-0.925	90.304	-3.540	-3.540	0.000	0.000	0.000	0.000
166	A	176	LYS	1	0.767	0.900	91.895	3.279	3.279	0.000	0.000	0.000	0.000
167	A	177	LEU	0	-0.001	-0.009	90.246	0.014	0.014	0.000	0.000	0.000	0.000
168	A	178	TYR	0	-0.028	-0.046	93.826	0.004	0.004	0.000	0.000	0.000	0.000
169	A	179	ILE	0	0.003	-0.015	94.026	-0.019	-0.019	0.000	0.000	0.000	0.000
170	A	180	TRP	0	-0.024	-0.014	97.243	0.034	0.034	0.000	0.000	0.000	0.000
171	A	181	GLY	0	0.053	0.009	99.710	-0.036	-0.036	0.000	0.000	0.000	0.000
172	A	182	VAL	0	-0.007	0.000	102.091	0.033	0.033	0.000	0.000	0.000	0.000
173	A	183	HIS	0	0.027	0.045	104.363	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	184	HIS	0	0.053	0.027	103.053	0.062	0.062	0.000	0.000	0.000	0.000
175	A	185	PRO	0	-0.009	-0.017	107.471	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	186	SER	0	-0.030	-0.044	109.972	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	187	THR	0	0.042	0.016	110.877	0.016	0.016	0.000	0.000	0.000	0.000
178	A	188	ASN	0	0.079	0.020	114.509	-0.023	-0.023	0.000	0.000	0.000	0.000
179	A	189	GLN	0	0.038	0.031	117.252	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	190	GLU	-1	-0.822	-0.879	111.088	-2.946	-2.946	0.000	0.000	0.000	0.000
181	A	191	GLN	0	0.002	-0.003	113.280	-0.028	-0.028	0.000	0.000	0.000	0.000
182	A	192	THR	0	-0.012	-0.019	115.447	0.007	0.007	0.000	0.000	0.000	0.000
183	A	193	ASN	0	-0.040	-0.010	118.166	0.017	0.017	0.000	0.000	0.000	0.000
184	A	194	LEU	0	0.031	0.018	112.044	0.009	0.009	0.000	0.000	0.000	0.000
185	A	195	TYR	0	0.003	-0.025	110.325	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	196	VAL	0	-0.007	0.032	116.590	0.007	0.007	0.000	0.000	0.000	0.000
187	A	197	GLN	0	-0.073	-0.058	117.552	0.039	0.039	0.000	0.000	0.000	0.000
188	A	198	ALA	0	0.007	-0.008	117.577	-0.024	-0.024	0.000	0.000	0.000	0.000
189	A	199	SER	0	-0.021	-0.011	114.704	-0.026	-0.026	0.000	0.000	0.000	0.000
190	A	200	GLY	0	0.039	0.032	113.039	0.017	0.017	0.000	0.000	0.000	0.000
191	A	201	ARG	1	0.851	0.907	110.211	2.909	2.909	0.000	0.000	0.000	0.000
192	A	202	VAL	0	-0.001	0.022	105.394	0.011	0.011	0.000	0.000	0.000	0.000
193	A	203	THR	0	-0.009	-0.010	106.415	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	204	VAL	0	0.008	0.015	101.952	0.021	0.021	0.000	0.000	0.000	0.000
195	A	205	SER	0	-0.036	-0.024	102.901	-0.013	-0.013	0.000	0.000	0.000	0.000
196	A	206	THR	0	0.010	-0.009	99.305	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	207	ARG	1	0.909	0.946	102.113	3.155	3.155	0.000	0.000	0.000	0.000
198	A	208	ARG	1	0.862	0.943	94.891	3.386	3.386	0.000	0.000	0.000	0.000
199	A	209	SER	0	-0.027	-0.015	98.147	-0.050	-0.050	0.000	0.000	0.000	0.000
200	A	210	GLN	0	0.022	0.008	100.233	0.005	0.005	0.000	0.000	0.000	0.000
201	A	211	GLN	0	-0.008	0.027	97.739	-0.019	-0.019	0.000	0.000	0.000	0.000
202	A	212	THR	0	0.008	-0.005	102.313	0.031	0.031	0.000	0.000	0.000	0.000
203	A	213	ILE	0	-0.021	0.004	101.527	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	214	ILE	0	0.017	0.010	105.659	0.028	0.028	0.000	0.000	0.000	0.000
205	A	215	PRO	0	-0.027	-0.009	107.372	-0.029	-0.029	0.000	0.000	0.000	0.000
206	A	216	ASN	0	-0.020	-0.006	105.948	0.033	0.033	0.000	0.000	0.000	0.000
207	A	217	ILE	0	0.006	0.008	108.252	-0.024	-0.024	0.000	0.000	0.000	0.000
208	A	218	GLY	0	0.009	0.004	109.423	0.004	0.004	0.000	0.000	0.000	0.000
209	A	219	SER	0	-0.045	-0.016	108.743	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	220	ARG	1	0.857	0.939	103.620	3.075	3.075	0.000	0.000	0.000	0.000
211	A	221	PRO	0	0.059	0.014	101.523	0.021	0.021	0.000	0.000	0.000	0.000
212	A	222	TRP	0	0.020	0.018	103.270	-0.020	-0.020	0.000	0.000	0.000	0.000
213	A	223	VAL	0	0.012	0.010	98.663	-0.029	-0.029	0.000	0.000	0.000	0.000
214	A	224	ARG	1	0.861	0.928	95.725	3.382	3.382	0.000	0.000	0.000	0.000
215	A	225	GLY	0	0.057	0.036	102.087	0.021	0.021	0.000	0.000	0.000	0.000
216	A	226	GLN	0	-0.011	-0.012	104.519	0.043	0.043	0.000	0.000	0.000	0.000
217	A	227	PRO	0	0.040	0.023	104.685	-0.035	-0.035	0.000	0.000	0.000	0.000
218	A	228	GLY	0	0.023	0.024	106.444	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	229	ARG	1	0.815	0.887	100.483	3.176	3.176	0.000	0.000	0.000	0.000
220	A	230	ILE	0	-0.002	0.005	101.181	0.033	0.033	0.000	0.000	0.000	0.000
221	A	231	SER	0	-0.014	-0.012	99.737	-0.021	-0.021	0.000	0.000	0.000	0.000
222	A	232	ILE	0	-0.033	-0.031	96.206	0.029	0.029	0.000	0.000	0.000	0.000
223	A	233	TYR	0	0.009	-0.006	96.850	-0.017	-0.017	0.000	0.000	0.000	0.000
224	A	234	TRP	0	0.020	0.005	90.831	0.012	0.012	0.000	0.000	0.000	0.000
225	A	235	THR	0	0.009	-0.004	96.144	0.014	0.014	0.000	0.000	0.000	0.000
226	A	236	ILE	0	0.019	0.017	91.342	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	237	VAL	0	-0.019	0.006	94.831	0.016	0.016	0.000	0.000	0.000	0.000
228	A	238	LYS	1	0.976	0.998	91.255	3.539	3.539	0.000	0.000	0.000	0.000
229	A	239	PRO	0	0.029	0.015	93.172	0.044	0.044	0.000	0.000	0.000	0.000
230	A	240	GLY	0	0.016	0.024	96.360	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	241	ASP	-1	-0.842	-0.902	98.872	-3.215	-3.215	0.000	0.000	0.000	0.000
232	A	242	VAL	0	-0.039	-0.046	100.511	0.005	0.005	0.000	0.000	0.000	0.000
233	A	243	LEU	0	0.006	0.016	100.569	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	244	VAL	0	-0.017	-0.012	103.227	0.033	0.033	0.000	0.000	0.000	0.000
235	A	245	ILE	0	-0.007	0.000	103.967	-0.023	-0.023	0.000	0.000	0.000	0.000
236	A	246	ASN	0	0.024	0.015	107.448	0.037	0.037	0.000	0.000	0.000	0.000
237	A	247	SER	0	-0.010	-0.024	109.921	-0.017	-0.017	0.000	0.000	0.000	0.000
238	A	248	ASN	0	0.010	0.003	111.883	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	249	GLY	0	0.033	0.019	113.005	0.030	0.030	0.000	0.000	0.000	0.000
240	A	250	ASN	0	-0.035	-0.039	109.258	0.002	0.002	0.000	0.000	0.000	0.000
241	A	251	LEU	0	0.011	0.021	106.048	-0.036	-0.036	0.000	0.000	0.000	0.000
242	A	252	ILE	0	-0.020	-0.009	102.789	0.012	0.012	0.000	0.000	0.000	0.000
243	A	253	ALA	0	0.034	0.018	103.876	-0.031	-0.031	0.000	0.000	0.000	0.000
244	A	254	PRO	0	0.004	0.009	100.632	-0.016	-0.016	0.000	0.000	0.000	0.000
245	A	255	ARG	1	0.817	0.894	101.058	3.175	3.175	0.000	0.000	0.000	0.000
246	A	256	GLY	0	0.030	0.017	99.865	0.015	0.015	0.000	0.000	0.000	0.000
247	A	257	TYR	0	-0.063	-0.021	94.214	-0.023	-0.023	0.000	0.000	0.000	0.000
248	A	258	PHE	0	0.010	0.001	91.145	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	259	LYS	1	0.828	0.902	89.388	3.576	3.576	0.000	0.000	0.000	0.000
250	A	260	MET	0	-0.005	0.013	87.231	-0.034	-0.034	0.000	0.000	0.000	0.000
251	A	261	ARG	1	0.913	0.958	83.626	3.817	3.817	0.000	0.000	0.000	0.000
252	A	262	THR	0	0.033	0.021	80.685	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	263	GLY	0	0.021	0.000	77.925	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	264	LYS	1	0.861	0.938	71.323	4.451	4.451	0.000	0.000	0.000	0.000
255	A	265	SER	0	-0.024	0.004	74.969	-0.056	-0.056	0.000	0.000	0.000	0.000
256	A	266	SER	0	0.009	0.003	75.525	0.019	0.019	0.000	0.000	0.000	0.000
257	A	267	ILE	0	-0.039	-0.015	77.600	0.028	0.028	0.000	0.000	0.000	0.000
258	A	268	MET	0	-0.048	-0.005	71.078	-0.041	-0.041	0.000	0.000	0.000	0.000
259	A	269	ARG	1	0.920	0.967	76.397	4.088	4.088	0.000	0.000	0.000	0.000
260	A	270	SER	0	0.003	-0.028	72.965	-0.065	-0.065	0.000	0.000	0.000	0.000
261	A	271	ASP	-1	-0.758	-0.827	75.255	-4.109	-4.109	0.000	0.000	0.000	0.000
262	A	272	ALA	0	0.006	0.023	70.984	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	273	PRO	0	0.007	0.000	71.749	0.043	0.043	0.000	0.000	0.000	0.000
264	A	274	ILE	0	0.004	0.010	72.101	-0.062	-0.062	0.000	0.000	0.000	0.000
265	A	275	ASP	-1	-0.825	-0.930	68.094	-4.689	-4.689	0.000	0.000	0.000	0.000
266	A	276	THR	0	-0.024	-0.011	70.112	0.023	0.023	0.000	0.000	0.000	0.000
267	A	278	ILE	0	0.024	0.015	64.047	0.061	0.061	0.000	0.000	0.000	0.000
268	A	279	SER	0	-0.020	-0.022	62.961	-0.076	-0.076	0.000	0.000	0.000	0.000
269	A	280	GLU	-1	-0.822	-0.903	62.890	-4.891	-4.891	0.000	0.000	0.000	0.000
270	A	281	CYS	0	-0.109	-0.029	62.696	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	282	ILE	0	0.045	0.011	65.245	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	283	THR	0	0.009	-0.015	65.597	0.008	0.008	0.000	0.000	0.000	0.000
273	A	284	PRO	0	0.010	-0.015	68.836	0.019	0.019	0.000	0.000	0.000	0.000
274	A	285	ASN	0	0.018	0.033	66.616	0.095	0.095	0.000	0.000	0.000	0.000
275	A	286	GLY	0	0.046	0.031	67.879	-0.017	-0.017	0.000	0.000	0.000	0.000
276	A	287	SER	0	-0.003	0.005	65.091	0.019	0.019	0.000	0.000	0.000	0.000
277	A	288	ILE	0	-0.035	-0.014	61.063	-0.047	-0.047	0.000	0.000	0.000	0.000
278	A	289	PRO	0	0.028	0.013	57.131	0.041	0.041	0.000	0.000	0.000	0.000
279	A	290	ASN	0	-0.044	-0.040	58.435	-0.028	-0.028	0.000	0.000	0.000	0.000
280	A	291	ASP	-1	-0.850	-0.920	52.868	-6.022	-6.022	0.000	0.000	0.000	0.000
281	A	292	LYS	1	0.851	0.938	51.632	5.999	5.999	0.000	0.000	0.000	0.000
282	A	293	PRO	0	0.025	0.012	52.426	0.117	0.117	0.000	0.000	0.000	0.000
283	A	294	PHE	0	-0.010	-0.012	53.027	0.146	0.146	0.000	0.000	0.000	0.000
284	A	295	GLN	0	0.012	0.004	57.145	-0.051	-0.051	0.000	0.000	0.000	0.000
285	A	296	ASN	0	-0.044	-0.035	59.276	0.021	0.021	0.000	0.000	0.000	0.000
286	A	297	VAL	0	0.002	0.023	61.025	0.053	0.053	0.000	0.000	0.000	0.000
287	A	298	ASN	0	-0.004	-0.024	63.458	0.111	0.111	0.000	0.000	0.000	0.000
288	A	299	LYS	1	0.968	0.999	66.010	4.572	4.572	0.000	0.000	0.000	0.000
289	A	300	ILE	0	-0.058	-0.021	67.807	0.024	0.024	0.000	0.000	0.000	0.000
290	A	301	THR	0	-0.015	-0.026	65.588	-0.047	-0.047	0.000	0.000	0.000	0.000
291	A	302	TYR	0	-0.003	-0.027	68.730	0.053	0.053	0.000	0.000	0.000	0.000
292	A	303	GLY	0	0.073	0.051	67.706	-0.042	-0.042	0.000	0.000	0.000	0.000
293	A	304	ALA	0	-0.012	-0.007	63.006	-0.013	-0.013	0.000	0.000	0.000	0.000
294	A	306	PRO	0	0.043	0.033	58.300	0.013	0.013	0.000	0.000	0.000	0.000
295	A	307	LYS	1	0.923	0.954	59.720	5.229	5.229	0.000	0.000	0.000	0.000
296	A	308	TYR	0	-0.018	0.001	60.504	-0.045	-0.045	0.000	0.000	0.000	0.000
297	A	309	VAL	0	-0.003	0.005	57.399	0.008	0.008	0.000	0.000	0.000	0.000
298	A	310	LYS	1	0.935	0.956	60.774	5.146	5.146	0.000	0.000	0.000	0.000
299	A	311	GLN	0	0.003	0.013	55.260	-0.064	-0.064	0.000	0.000	0.000	0.000
300	A	312	ASN	0	0.066	0.015	55.647	-0.089	-0.089	0.000	0.000	0.000	0.000
301	A	313	THR	0	-0.054	-0.048	50.840	-0.063	-0.063	0.000	0.000	0.000	0.000
302	A	314	LEU	0	-0.033	-0.027	50.582	0.029	0.029	0.000	0.000	0.000	0.000
303	A	315	LYS	1	0.880	0.942	45.236	6.703	6.703	0.000	0.000	0.000	0.000
304	A	316	LEU	0	0.036	0.022	44.612	-0.029	-0.029	0.000	0.000	0.000	0.000
305	A	317	ALA	0	0.019	0.002	39.945	-0.059	-0.059	0.000	0.000	0.000	0.000
306	A	318	THR	0	-0.033	-0.039	40.127	0.109	0.109	0.000	0.000	0.000	0.000
307	A	319	GLY	0	0.001	0.012	35.997	-0.150	-0.150	0.000	0.000	0.000	0.000
308	A	320	MET	0	-0.015	0.010	29.282	0.008	0.008	0.000	0.000	0.000	0.000
309	A	321	ARG	1	0.982	0.992	33.201	9.185	9.185	0.000	0.000	0.000	0.000
310	A	322	ASN	0	-0.009	-0.021	32.269	-0.611	-0.611	0.000	0.000	0.000	0.000
311	A	323	VAL	0	-0.069	-0.048	28.648	0.136	0.136	0.000	0.000	0.000	0.000
312	A	324	PRO	0	0.018	0.011	29.382	-0.279	-0.279	0.000	0.000	0.000	0.000
313	A	325	GLU	-1	-0.969	-0.982	23.464	-13.463	-13.463	0.000	0.000	0.000	0.000
314	A	326	LYS	0	0.029	0.030	27.110	0.831	0.831	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:SER)