FMO DATABASE

FMODB ID: Y9GV2

Calculation Name: 1QUB-A-Xray547

Preferred Name:

Target Type:

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

Ligand 3-letter code: NAG | MAN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1QUB

Chain ID: A

ChEMBL ID:

UniProt ID: P02749

Base Structure: X-ray

Registration Date: 2025-10-03

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	309
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3250072.451966
FMO2-HF: Nuclear repulsion	3121365.915938
FMO2-HF: Total energy	-128706.536028
FMO2-MP2: Total energy	-129065.580343

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:1:GLY)

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

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.
-58.134	-52.957	8.298	-7.423	-6.051	-0.084

Interaction energy analysis for fragmet #1(A:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.807 / q_NPA : 0.888

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	3	THR	0	0.062	0.046	3.840	3.639	6.421	-0.026	-1.402	-1.353	-0.008
4	A	4	CYS	0	-0.062	0.014	4.454	-9.926	-9.750	-0.002	-0.018	-0.156	0.000
49	A	50	THR	0	0.001	0.001	2.802	-10.961	-10.437	0.057	-0.312	-0.269	-0.003
50	A	51	GLY	0	0.011	0.004	2.003	-42.412	-40.903	8.269	-5.715	-4.063	-0.073
51	A	52	LEU	0	-0.029	-0.021	3.704	4.970	5.156	0.000	0.024	-0.210	0.000
5	A	5	PRO	0	0.048	0.025	6.259	2.836	2.836	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.978	0.993	8.933	17.440	17.440	0.000	0.000	0.000	0.000
7	A	7	PRO	0	-0.044	-0.001	12.349	-0.666	-0.666	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.884	-0.937	13.831	-19.164	-19.164	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.942	-0.963	16.392	-13.277	-13.277	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.001	0.004	19.325	0.299	0.299	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.020	0.011	22.244	0.386	0.386	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.001	0.004	25.980	0.156	0.156	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.057	-0.031	23.153	0.024	0.024	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.027	0.017	23.655	0.273	0.273	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.034	0.012	17.347	-0.107	-0.107	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.007	0.018	20.807	0.241	0.241	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.052	0.027	17.556	-0.049	-0.049	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.022	0.011	16.792	-1.008	-1.008	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.823	0.894	14.256	20.705	20.705	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.008	-0.019	14.205	-0.537	-0.537	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.042	-0.013	9.370	-1.282	-1.282	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.026	-0.031	9.504	2.564	2.564	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.855	-0.937	8.700	-33.791	-33.791	0.000	0.000	0.000	0.000
24	A	24	PRO	0	-0.031	-0.040	6.789	0.977	0.977	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.010	0.001	9.444	1.982	1.982	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.794	-0.870	12.338	-19.295	-19.295	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.889	-0.951	13.602	-16.573	-16.573	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.040	-0.003	14.088	0.428	0.428	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.009	-0.002	17.063	0.287	0.287	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.010	-0.025	16.449	-0.045	-0.045	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.016	-0.008	21.502	0.459	0.459	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.090	-0.025	25.332	0.045	0.045	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.911	0.956	26.438	11.568	11.568	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.063	0.033	29.909	0.039	0.039	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.053	0.020	33.517	0.049	0.049	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.048	-0.015	31.108	0.099	0.099	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.009	-0.004	31.728	-0.095	-0.095	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.012	-0.019	27.525	-0.252	-0.252	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.980	0.986	29.255	10.513	10.513	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.027	0.010	27.390	-0.452	-0.452	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.001	0.019	27.054	-0.222	-0.222	0.000	0.000	0.000	0.000
42	A	42	MET	0	-0.016	-0.009	24.918	-0.333	-0.333	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.822	0.908	20.464	13.251	13.251	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.889	0.947	19.453	13.761	13.761	0.000	0.000	0.000	0.000
45	A	45	PHE	0	-0.017	-0.010	14.246	-0.088	-0.088	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.043	0.032	12.725	0.117	0.117	0.000	0.000	0.000	0.000
47	A	48	PRO	0	0.021	0.012	7.292	0.289	0.289	0.000	0.000	0.000	0.000
48	A	49	LEU	0	0.054	0.008	6.086	-4.730	-4.730	0.000	0.000	0.000	0.000
52	A	53	TRP	0	0.024	-0.006	6.423	1.256	1.256	0.000	0.000	0.000	0.000
53	A	54	PRO	0	-0.004	0.007	10.062	-0.198	-0.198	0.000	0.000	0.000	0.000
54	A	55	ILE	0	0.014	0.005	12.657	0.799	0.799	0.000	0.000	0.000	0.000
55	A	56	ASN	0	0.061	0.026	15.806	1.386	1.386	0.000	0.000	0.000	0.000
56	A	57	THR	0	0.000	-0.003	18.134	0.574	0.574	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.028	-0.004	21.465	0.762	0.762	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.983	0.987	23.441	10.824	10.824	0.000	0.000	0.000	0.000
59	A	61	THR	0	-0.004	-0.004	28.599	-0.095	-0.095	0.000	0.000	0.000	0.000
60	A	62	PRO	0	0.031	0.024	32.208	-0.095	-0.095	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.884	0.948	35.270	8.506	8.506	0.000	0.000	0.000	0.000
62	A	64	VAL	0	0.013	0.008	37.891	0.083	0.083	0.000	0.000	0.000	0.000
63	A	65	CYS	0	-0.044	0.027	41.026	0.009	0.009	0.000	0.000	0.000	0.000
64	A	66	PRO	0	-0.009	-0.009	44.190	0.021	0.021	0.000	0.000	0.000	0.000
65	A	67	PHE	0	0.011	0.013	47.403	0.011	0.011	0.000	0.000	0.000	0.000
66	A	68	ALA	0	0.052	0.026	49.268	0.105	0.105	0.000	0.000	0.000	0.000
67	A	69	GLY	0	-0.015	-0.015	51.627	0.058	0.058	0.000	0.000	0.000	0.000
68	A	70	ILE	0	-0.033	-0.018	52.779	0.069	0.069	0.000	0.000	0.000	0.000
69	A	71	LEU	0	0.011	0.012	56.459	-0.034	-0.034	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.917	-0.956	59.010	-5.088	-5.088	0.000	0.000	0.000	0.000
71	A	73	ASN	0	-0.045	-0.029	62.526	0.060	0.060	0.000	0.000	0.000	0.000
72	A	74	GLY	0	0.047	0.008	61.831	0.058	0.058	0.000	0.000	0.000	0.000
73	A	75	ALA	0	-0.035	0.006	58.815	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	76	VAL	0	-0.006	-0.002	52.830	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	77	ARG	1	0.916	0.966	51.436	6.059	6.059	0.000	0.000	0.000	0.000
76	A	78	TYR	0	0.019	-0.003	47.973	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	79	THR	0	0.010	0.009	44.027	0.061	0.061	0.000	0.000	0.000	0.000
78	A	80	THR	0	-0.001	-0.037	40.986	0.080	0.080	0.000	0.000	0.000	0.000
79	A	81	PHE	0	0.008	0.003	44.205	0.006	0.006	0.000	0.000	0.000	0.000
80	A	82	GLU	-1	-0.857	-0.894	38.116	-8.290	-8.290	0.000	0.000	0.000	0.000
81	A	83	TYR	0	-0.026	0.013	35.500	0.087	0.087	0.000	0.000	0.000	0.000
82	A	84	PRO	0	-0.038	-0.023	37.477	-0.186	-0.186	0.000	0.000	0.000	0.000
83	A	85	ASN	0	-0.027	-0.027	40.229	0.075	0.075	0.000	0.000	0.000	0.000
84	A	86	THR	0	-0.028	-0.028	43.137	0.098	0.098	0.000	0.000	0.000	0.000
85	A	87	ILE	0	-0.032	-0.002	46.765	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	88	SER	0	-0.032	-0.019	49.715	0.060	0.060	0.000	0.000	0.000	0.000
87	A	89	PHE	0	0.011	-0.002	52.487	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	90	SER	0	-0.029	-0.001	56.838	0.064	0.064	0.000	0.000	0.000	0.000
89	A	91	CYS	0	-0.006	0.015	60.444	-0.030	-0.030	0.000	0.000	0.000	0.000
90	A	92	ASN	0	0.019	0.013	63.788	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	93	THR	0	-0.002	-0.023	66.476	0.025	0.025	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.007	0.010	69.971	0.031	0.031	0.000	0.000	0.000	0.000
93	A	95	PHE	0	-0.016	-0.004	67.213	0.042	0.042	0.000	0.000	0.000	0.000
94	A	96	TYR	0	-0.023	-0.006	66.470	-0.045	-0.045	0.000	0.000	0.000	0.000
95	A	97	LEU	0	0.026	-0.006	58.918	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	98	ASN	0	-0.041	-0.013	63.148	0.001	0.001	0.000	0.000	0.000	0.000
97	A	99	GLY	0	0.072	0.020	59.327	-0.065	-0.065	0.000	0.000	0.000	0.000
98	A	100	ALA	0	-0.016	-0.003	55.384	0.050	0.050	0.000	0.000	0.000	0.000
99	A	101	ASP	-1	-0.848	-0.934	56.605	-5.661	-5.661	0.000	0.000	0.000	0.000
100	A	102	SER	0	-0.048	-0.031	51.658	-0.119	-0.119	0.000	0.000	0.000	0.000
101	A	103	ALA	0	0.016	0.016	50.366	0.033	0.033	0.000	0.000	0.000	0.000
102	A	104	LYS	1	0.942	0.963	44.955	6.665	6.665	0.000	0.000	0.000	0.000
103	A	106	THR	0	0.036	0.000	42.239	-0.202	-0.202	0.000	0.000	0.000	0.000
104	A	107	GLU	-1	-0.863	-0.955	37.391	-8.574	-8.574	0.000	0.000	0.000	0.000
105	A	108	GLU	-1	-0.883	-0.934	38.137	-7.548	-7.548	0.000	0.000	0.000	0.000
106	A	109	GLY	0	-0.051	-0.032	40.710	-0.041	-0.041	0.000	0.000	0.000	0.000
107	A	110	LYS	1	0.861	0.912	41.898	7.184	7.184	0.000	0.000	0.000	0.000
108	A	111	TRP	0	0.030	-0.001	45.330	-0.127	-0.127	0.000	0.000	0.000	0.000
109	A	112	SER	0	-0.015	0.010	47.266	0.114	0.114	0.000	0.000	0.000	0.000
110	A	113	PRO	0	0.006	-0.012	49.032	-0.082	-0.082	0.000	0.000	0.000	0.000
111	A	114	GLU	-1	-0.918	-0.967	51.543	-6.000	-6.000	0.000	0.000	0.000	0.000
112	A	115	LEU	0	-0.048	-0.025	51.153	0.040	0.040	0.000	0.000	0.000	0.000
113	A	116	PRO	0	-0.016	0.018	54.718	0.073	0.073	0.000	0.000	0.000	0.000
114	A	117	VAL	0	0.039	0.010	58.343	-0.021	-0.021	0.000	0.000	0.000	0.000
115	A	119	ALA	0	0.014	0.012	64.283	0.029	0.029	0.000	0.000	0.000	0.000
116	A	120	PRO	0	-0.006	0.005	67.810	0.001	0.001	0.000	0.000	0.000	0.000
117	A	121	ILE	0	-0.031	-0.018	69.986	0.021	0.021	0.000	0.000	0.000	0.000
118	A	122	ILE	0	-0.026	-0.016	72.923	0.049	0.049	0.000	0.000	0.000	0.000
119	A	123	CYS	0	-0.071	0.006	76.380	-0.058	-0.058	0.000	0.000	0.000	0.000
120	A	124	PRO	0	0.048	0.040	79.390	0.023	0.023	0.000	0.000	0.000	0.000
121	A	125	PRO	0	0.022	0.003	82.120	0.012	0.012	0.000	0.000	0.000	0.000
122	A	126	PRO	0	-0.039	0.009	85.793	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	127	SER	0	-0.003	-0.004	87.225	0.024	0.024	0.000	0.000	0.000	0.000
124	A	128	ILE	0	-0.002	-0.013	89.724	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	129	PRO	0	-0.009	0.003	92.307	0.016	0.016	0.000	0.000	0.000	0.000
126	A	130	THR	0	-0.005	-0.005	94.598	0.011	0.011	0.000	0.000	0.000	0.000
127	A	131	PHE	0	0.003	0.005	97.838	0.028	0.028	0.000	0.000	0.000	0.000
128	A	132	ALA	0	-0.016	-0.015	96.250	0.021	0.021	0.000	0.000	0.000	0.000
129	A	133	THR	0	-0.020	-0.004	97.982	0.006	0.006	0.000	0.000	0.000	0.000
130	A	134	LEU	0	0.018	-0.012	90.881	-0.024	-0.024	0.000	0.000	0.000	0.000
131	A	135	ARG	1	0.837	0.929	94.986	3.379	3.379	0.000	0.000	0.000	0.000
132	A	136	VAL	0	-0.003	-0.009	90.295	0.003	0.003	0.000	0.000	0.000	0.000
133	A	137	TYR	0	0.053	-0.005	84.683	-0.021	-0.021	0.000	0.000	0.000	0.000
134	A	138	LYS	1	0.947	0.974	87.178	3.754	3.754	0.000	0.000	0.000	0.000
135	A	139	PRO	0	-0.034	0.010	84.412	-0.029	-0.029	0.000	0.000	0.000	0.000
136	A	140	SER	0	-0.050	-0.060	81.063	0.013	0.013	0.000	0.000	0.000	0.000
137	A	141	ALA	0	0.018	0.011	77.781	-0.046	-0.046	0.000	0.000	0.000	0.000
138	A	142	GLY	0	0.000	0.000	79.697	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	143	ASN	0	-0.013	-0.020	81.845	0.070	0.070	0.000	0.000	0.000	0.000
140	A	144	ASN	0	-0.020	-0.004	79.473	0.053	0.053	0.000	0.000	0.000	0.000
141	A	145	SER	0	0.030	0.012	81.270	0.035	0.035	0.000	0.000	0.000	0.000
142	A	146	LEU	0	0.033	0.013	75.528	-0.061	-0.061	0.000	0.000	0.000	0.000
143	A	147	TYR	0	0.037	0.005	73.156	0.027	0.027	0.000	0.000	0.000	0.000
144	A	148	ARG	1	0.864	0.917	73.073	4.332	4.332	0.000	0.000	0.000	0.000
145	A	149	ASP	-1	-0.752	-0.817	78.941	-3.969	-3.969	0.000	0.000	0.000	0.000
146	A	150	THR	0	-0.052	-0.042	81.841	0.009	0.009	0.000	0.000	0.000	0.000
147	A	151	ALA	0	-0.023	-0.002	85.120	0.011	0.011	0.000	0.000	0.000	0.000
148	A	152	VAL	0	-0.032	-0.010	88.230	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	153	PHE	0	0.018	-0.010	89.667	0.028	0.028	0.000	0.000	0.000	0.000
150	A	154	GLU	-1	-0.824	-0.903	94.312	-3.268	-3.268	0.000	0.000	0.000	0.000
151	A	155	CYS	0	-0.093	-0.027	95.434	0.000	0.000	0.000	0.000	0.000	0.000
152	A	156	LEU	0	0.057	0.037	100.342	0.021	0.021	0.000	0.000	0.000	0.000
153	A	157	PRO	0	0.047	0.009	103.668	0.001	0.001	0.000	0.000	0.000	0.000
154	A	158	GLN	0	-0.035	-0.018	106.847	0.029	0.029	0.000	0.000	0.000	0.000
155	A	159	HIS	0	-0.004	-0.007	102.460	-0.023	-0.023	0.000	0.000	0.000	0.000
156	A	160	ALA	0	-0.015	0.001	102.079	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	161	MET	0	0.033	0.018	95.570	-0.024	-0.024	0.000	0.000	0.000	0.000
158	A	162	PHE	0	-0.043	-0.021	95.846	0.002	0.002	0.000	0.000	0.000	0.000
159	A	163	GLY	0	0.008	0.002	91.751	-0.031	-0.031	0.000	0.000	0.000	0.000
160	A	164	ASN	0	-0.005	-0.009	89.168	0.029	0.029	0.000	0.000	0.000	0.000
161	A	165	ASP	-1	-0.775	-0.915	91.280	-3.510	-3.510	0.000	0.000	0.000	0.000
162	A	166	THR	0	-0.047	-0.006	86.955	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	167	ILE	0	-0.071	-0.023	85.629	-0.027	-0.027	0.000	0.000	0.000	0.000
164	A	168	THR	0	0.019	-0.011	80.211	0.000	0.000	0.000	0.000	0.000	0.000
165	A	170	THR	0	0.011	-0.020	76.626	-0.067	-0.067	0.000	0.000	0.000	0.000
166	A	171	THR	0	0.023	-0.013	71.349	0.001	0.001	0.000	0.000	0.000	0.000
167	A	172	HIS	0	-0.048	-0.019	71.896	-0.084	-0.084	0.000	0.000	0.000	0.000
168	A	173	GLY	0	0.062	0.046	74.159	0.012	0.012	0.000	0.000	0.000	0.000
169	A	174	ASN	0	-0.013	-0.009	76.189	0.042	0.042	0.000	0.000	0.000	0.000
170	A	175	TRP	0	0.041	0.003	79.415	-0.021	-0.021	0.000	0.000	0.000	0.000
171	A	176	THR	0	0.007	0.010	81.217	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	177	LYS	1	0.870	0.926	82.975	3.655	3.655	0.000	0.000	0.000	0.000
173	A	178	LEU	0	0.056	0.039	85.837	0.013	0.013	0.000	0.000	0.000	0.000
174	A	179	PRO	0	-0.037	0.001	89.161	0.001	0.001	0.000	0.000	0.000	0.000
175	A	180	GLU	-1	-0.841	-0.913	92.498	-3.423	-3.423	0.000	0.000	0.000	0.000
176	A	182	ARG	1	0.872	0.921	96.058	3.340	3.340	0.000	0.000	0.000	0.000
177	A	183	GLU	-1	-0.837	-0.917	101.912	-2.973	-2.973	0.000	0.000	0.000	0.000
178	A	184	VAL	0	-0.058	-0.019	104.093	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	185	LYS	1	0.924	0.966	107.080	2.917	2.917	0.000	0.000	0.000	0.000
180	A	186	CYS	0	-0.020	0.033	110.592	-0.028	-0.028	0.000	0.000	0.000	0.000
181	A	187	PRO	0	0.011	0.015	112.910	0.020	0.020	0.000	0.000	0.000	0.000
182	A	188	PHE	0	0.007	-0.004	116.373	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	189	PRO	0	-0.010	0.012	117.138	0.002	0.002	0.000	0.000	0.000	0.000
184	A	190	SER	0	0.020	0.002	118.835	0.018	0.018	0.000	0.000	0.000	0.000
185	A	191	ARG	1	0.904	0.946	121.577	2.539	2.539	0.000	0.000	0.000	0.000
186	A	192	PRO	0	0.015	0.026	122.430	0.008	0.008	0.000	0.000	0.000	0.000
187	A	193	ASP	-1	-0.891	-0.960	124.269	-2.531	-2.531	0.000	0.000	0.000	0.000
188	A	194	ASN	0	-0.053	-0.038	126.640	0.007	0.007	0.000	0.000	0.000	0.000
189	A	195	GLY	0	0.055	0.028	126.266	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	196	PHE	0	-0.073	-0.025	124.761	0.016	0.016	0.000	0.000	0.000	0.000
191	A	197	VAL	0	0.019	0.000	120.491	-0.019	-0.019	0.000	0.000	0.000	0.000
192	A	198	ASN	0	-0.033	0.004	121.642	0.039	0.039	0.000	0.000	0.000	0.000
193	A	199	TYR	0	0.072	0.019	118.739	-0.029	-0.029	0.000	0.000	0.000	0.000
194	A	200	PRO	0	-0.005	0.011	116.482	0.024	0.024	0.000	0.000	0.000	0.000
195	A	201	ALA	0	0.028	0.016	119.834	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	202	LYS	1	0.836	0.896	113.954	2.861	2.861	0.000	0.000	0.000	0.000
197	A	203	PRO	0	0.004	-0.003	119.656	0.005	0.005	0.000	0.000	0.000	0.000
198	A	204	THR	0	-0.019	-0.022	114.788	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	205	LEU	0	-0.021	0.012	114.733	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	206	TYR	0	0.010	-0.005	109.910	-0.018	-0.018	0.000	0.000	0.000	0.000
201	A	207	TYR	0	0.033	-0.001	102.333	-0.013	-0.013	0.000	0.000	0.000	0.000
202	A	208	LYS	1	0.882	0.943	102.841	3.135	3.135	0.000	0.000	0.000	0.000
203	A	209	ASP	-1	-0.796	-0.858	108.402	-2.862	-2.862	0.000	0.000	0.000	0.000
204	A	210	LYS	1	0.832	0.915	108.655	2.959	2.959	0.000	0.000	0.000	0.000
205	A	211	ALA	0	-0.018	-0.010	113.955	0.024	0.024	0.000	0.000	0.000	0.000
206	A	212	THR	0	0.019	0.010	116.108	-0.017	-0.017	0.000	0.000	0.000	0.000
207	A	213	PHE	0	-0.018	-0.018	116.586	0.023	0.023	0.000	0.000	0.000	0.000
208	A	214	GLY	0	0.040	0.019	120.917	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	215	CYS	0	-0.080	-0.025	121.008	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	216	HIS	0	0.031	0.013	126.233	0.002	0.002	0.000	0.000	0.000	0.000
211	A	217	ASP	-1	-0.863	-0.939	129.222	-2.494	-2.494	0.000	0.000	0.000	0.000
212	A	218	GLY	0	-0.017	-0.009	130.101	0.014	0.014	0.000	0.000	0.000	0.000
213	A	219	TYR	0	-0.059	-0.016	126.716	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	220	SER	0	0.006	-0.005	122.037	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	221	LEU	0	0.012	0.002	118.613	0.004	0.004	0.000	0.000	0.000	0.000
216	A	222	ASP	-1	-0.868	-0.910	117.516	-2.769	-2.769	0.000	0.000	0.000	0.000
217	A	223	GLY	0	0.003	-0.008	114.263	-0.030	-0.030	0.000	0.000	0.000	0.000
218	A	224	PRO	0	-0.057	-0.020	111.568	0.014	0.014	0.000	0.000	0.000	0.000
219	A	225	GLU	-1	-0.894	-0.951	114.143	-2.743	-2.743	0.000	0.000	0.000	0.000
220	A	226	GLU	-1	-0.909	-0.963	111.850	-2.883	-2.883	0.000	0.000	0.000	0.000
221	A	227	ILE	0	-0.058	-0.018	111.946	-0.025	-0.025	0.000	0.000	0.000	0.000
222	A	228	GLU	-1	-0.848	-0.948	107.022	-3.038	-3.038	0.000	0.000	0.000	0.000
223	A	229	CYS	0	-0.086	-0.043	109.880	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	230	THR	0	0.029	-0.004	104.930	-0.044	-0.044	0.000	0.000	0.000	0.000
225	A	231	LYS	1	0.888	0.917	97.568	3.320	3.320	0.000	0.000	0.000	0.000
226	A	232	LEU	0	-0.028	-0.023	101.514	-0.023	-0.023	0.000	0.000	0.000	0.000
227	A	233	GLY	0	0.040	0.031	104.821	0.013	0.013	0.000	0.000	0.000	0.000
228	A	234	ASN	0	0.013	0.016	106.972	0.021	0.021	0.000	0.000	0.000	0.000
229	A	235	TRP	0	0.052	0.002	109.233	-0.021	-0.021	0.000	0.000	0.000	0.000
230	A	236	SER	0	-0.033	-0.018	108.030	0.001	0.001	0.000	0.000	0.000	0.000
231	A	237	ALA	0	-0.004	0.002	109.098	-0.016	-0.016	0.000	0.000	0.000	0.000
232	A	238	MET	0	-0.023	-0.015	112.002	0.014	0.014	0.000	0.000	0.000	0.000
233	A	239	PRO	0	-0.016	0.029	115.515	0.003	0.003	0.000	0.000	0.000	0.000
234	A	240	SER	0	-0.038	-0.042	117.490	0.030	0.030	0.000	0.000	0.000	0.000
235	A	242	LYS	1	0.860	0.936	121.249	2.685	2.685	0.000	0.000	0.000	0.000
236	A	243	ALA	0	0.020	0.002	124.364	0.006	0.006	0.000	0.000	0.000	0.000
237	A	244	SER	0	-0.010	-0.020	126.110	-0.028	-0.028	0.000	0.000	0.000	0.000
238	A	245	CYS	0	-0.087	0.002	121.441	0.042	0.042	0.000	0.000	0.000	0.000
239	A	246	LYS	1	0.971	0.976	128.714	2.398	2.398	0.000	0.000	0.000	0.000
240	A	247	VAL	0	0.033	0.019	129.237	-0.016	-0.016	0.000	0.000	0.000	0.000
241	A	248	PRO	0	-0.022	0.000	128.579	0.023	0.023	0.000	0.000	0.000	0.000
242	A	249	VAL	0	-0.030	-0.011	130.401	0.012	0.012	0.000	0.000	0.000	0.000
243	A	250	LYS	1	0.860	0.914	133.169	2.380	2.380	0.000	0.000	0.000	0.000
244	A	251	LYS	1	0.892	0.936	132.953	2.449	2.449	0.000	0.000	0.000	0.000
245	A	252	ALA	0	0.015	0.015	128.724	0.003	0.003	0.000	0.000	0.000	0.000
246	A	253	THR	0	0.005	0.009	124.266	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	254	VAL	0	-0.037	-0.018	123.010	0.003	0.003	0.000	0.000	0.000	0.000
248	A	255	VAL	0	0.004	0.004	116.550	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	256	TYR	0	-0.025	-0.046	118.672	0.006	0.006	0.000	0.000	0.000	0.000
250	A	257	GLN	0	0.001	-0.003	114.244	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	258	GLY	0	0.002	0.009	113.167	-0.018	-0.018	0.000	0.000	0.000	0.000
252	A	259	GLU	-1	-0.933	-0.953	114.203	-2.811	-2.811	0.000	0.000	0.000	0.000
253	A	260	ARG	1	0.823	0.895	116.917	2.695	2.695	0.000	0.000	0.000	0.000
254	A	261	VAL	0	0.025	0.011	120.525	0.005	0.005	0.000	0.000	0.000	0.000
255	A	262	LYS	0	0.034	0.026	123.363	0.019	0.019	0.000	0.000	0.000	0.000
256	A	263	ILE	0	-0.003	0.007	126.047	0.000	0.000	0.000	0.000	0.000	0.000
257	A	264	GLN	0	0.084	0.013	127.476	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	265	GLU	-1	-0.958	-0.978	127.968	-2.519	-2.519	0.000	0.000	0.000	0.000
259	A	266	LYS	1	0.906	0.956	119.552	2.710	2.710	0.000	0.000	0.000	0.000
260	A	267	PHE	0	0.015	0.000	121.965	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	268	LYS	1	0.925	0.973	127.628	2.536	2.536	0.000	0.000	0.000	0.000
262	A	269	ASN	0	-0.033	-0.019	128.901	0.034	0.034	0.000	0.000	0.000	0.000
263	A	270	GLY	0	0.012	0.024	129.453	0.002	0.002	0.000	0.000	0.000	0.000
264	A	271	MET	0	-0.079	-0.041	123.725	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	272	LEU	0	0.071	0.031	121.249	0.015	0.015	0.000	0.000	0.000	0.000
266	A	273	HIS	0	0.081	0.031	118.901	0.012	0.012	0.000	0.000	0.000	0.000
267	A	274	GLY	0	0.007	0.009	118.423	-0.023	-0.023	0.000	0.000	0.000	0.000
268	A	275	ASP	-1	-0.802	-0.878	118.281	-2.728	-2.728	0.000	0.000	0.000	0.000
269	A	276	LYS	1	0.849	0.919	114.769	2.823	2.823	0.000	0.000	0.000	0.000
270	A	277	VAL	0	-0.025	-0.010	118.674	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	278	SER	0	-0.001	-0.020	117.770	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	279	PHE	0	0.005	0.001	120.474	0.010	0.010	0.000	0.000	0.000	0.000
273	A	280	PHE	0	0.046	0.019	120.189	-0.019	-0.019	0.000	0.000	0.000	0.000
274	A	281	CYS	0	-0.086	-0.027	123.578	0.050	0.050	0.000	0.000	0.000	0.000
275	A	282	LYS	1	0.883	0.935	124.244	2.501	2.501	0.000	0.000	0.000	0.000
276	A	283	ASN	0	0.024	0.018	121.899	0.026	0.026	0.000	0.000	0.000	0.000
277	A	284	LYS	1	0.951	0.965	125.146	2.468	2.468	0.000	0.000	0.000	0.000
278	A	285	GLU	-1	-0.900	-0.955	125.020	-2.583	-2.583	0.000	0.000	0.000	0.000
279	A	286	LYS	1	0.956	0.970	118.896	2.714	2.714	0.000	0.000	0.000	0.000
280	A	287	LYS	1	0.891	0.953	123.689	2.508	2.508	0.000	0.000	0.000	0.000
281	A	326	CYS	-1	-0.957	-0.965	116.041	-2.804	-2.804	0.000	0.000	0.000	0.000
282	A	289	SER	0	-0.037	-0.026	121.991	0.013	0.013	0.000	0.000	0.000	0.000
283	A	290	TYR	0	0.048	0.008	119.066	-0.019	-0.019	0.000	0.000	0.000	0.000
284	A	291	THR	0	-0.008	-0.007	117.675	0.021	0.021	0.000	0.000	0.000	0.000
285	A	292	GLU	-1	-0.924	-0.971	118.845	-2.708	-2.708	0.000	0.000	0.000	0.000
286	A	293	ASP	-1	-0.815	-0.897	116.508	-2.787	-2.787	0.000	0.000	0.000	0.000
287	A	294	ALA	0	-0.027	-0.009	119.837	0.016	0.016	0.000	0.000	0.000	0.000
288	A	295	GLN	0	-0.077	-0.065	116.415	-0.027	-0.027	0.000	0.000	0.000	0.000
289	A	297	ILE	0	-0.002	-0.012	120.034	-0.029	-0.029	0.000	0.000	0.000	0.000
290	A	298	ASP	-1	-0.783	-0.887	123.158	-2.592	-2.592	0.000	0.000	0.000	0.000
291	A	299	GLY	0	0.008	0.012	125.403	0.019	0.019	0.000	0.000	0.000	0.000
292	A	300	THR	0	-0.061	-0.030	127.003	0.029	0.029	0.000	0.000	0.000	0.000
293	A	301	ILE	0	-0.005	-0.022	124.599	-0.024	-0.024	0.000	0.000	0.000	0.000
294	A	302	GLU	-1	-0.941	-0.950	125.028	-2.529	-2.529	0.000	0.000	0.000	0.000
295	A	303	VAL	0	-0.005	-0.008	125.622	-0.019	-0.019	0.000	0.000	0.000	0.000
296	A	304	PRO	0	-0.026	-0.007	123.611	0.008	0.008	0.000	0.000	0.000	0.000
297	A	305	LYS	1	1.015	0.997	123.495	2.646	2.646	0.000	0.000	0.000	0.000
298	A	307	PHE	0	0.051	0.015	127.695	0.009	0.009	0.000	0.000	0.000	0.000
299	A	308	LYS	1	0.857	0.927	129.058	2.495	2.495	0.000	0.000	0.000	0.000
300	A	309	GLU	-1	-0.779	-0.883	131.907	-2.428	-2.428	0.000	0.000	0.000	0.000
301	A	310	HIS	0	-0.015	0.012	133.401	0.013	0.013	0.000	0.000	0.000	0.000
302	A	318	THR	0	0.000	-0.030	132.863	0.019	0.019	0.000	0.000	0.000	0.000
303	A	319	ASP	-1	-0.813	-0.876	129.082	-2.528	-2.528	0.000	0.000	0.000	0.000
304	A	320	ALA	0	-0.038	-0.014	125.728	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	321	SER	0	-0.015	-0.031	124.819	-0.027	-0.027	0.000	0.000	0.000	0.000
306	A	322	ASP	-1	-0.866	-0.919	124.611	-2.586	-2.586	0.000	0.000	0.000	0.000
307	A	323	VAL	0	-0.099	-0.029	124.469	0.009	0.009	0.000	0.000	0.000	0.000
308	A	324	LYS	1	0.962	1.001	120.867	2.666	2.666	0.000	0.000	0.000	0.000
309	A	325	PRO	0	0.053	0.028	117.076	0.016	0.016	0.000	0.000	0.000	0.000

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