FMO DATABASE

FMODB ID: 5Y22Z

Calculation Name: 3CQL-A-Xray547

Preferred Name:

Target Type:

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

Ligand 3-letter code: NAG | NDG | SO4 | GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3CQL

Chain ID: A

ChEMBL ID:

UniProt ID: P85084

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	240
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3110127.440302
FMO2-HF: Nuclear repulsion	3015846.097749
FMO2-HF: Total energy	-94281.342554
FMO2-MP2: Total energy	-94552.917421

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.
103.57	100.609	18.448	-8.656	-6.833	-0.112

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 : 0.782 / q_NPA : 0.864

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	GLU	-1	-0.771	-0.852	1.889	-129.283	-133.164	18.394	-8.299	-6.214	-0.110
4	A	4	LYS	1	0.835	0.910	3.339	72.391	72.993	0.010	-0.208	-0.405	-0.001
35	A	35	ILE	0	-0.003	-0.010	4.582	-3.008	-2.952	-0.001	-0.004	-0.051	0.000
46	A	46	THR	0	-0.108	-0.088	3.170	-3.283	-3.021	0.045	-0.145	-0.163	-0.001
5	A	5	ILE	0	-0.051	-0.006	5.677	6.373	6.373	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.044	0.027	7.727	4.840	4.840	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.064	0.048	8.403	-3.341	-3.341	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.856	0.879	10.350	25.423	25.423	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.046	0.017	12.225	0.649	0.649	0.000	0.000	0.000	0.000
10	A	10	MET	0	0.029	0.037	12.976	0.491	0.491	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.032	-0.004	12.034	0.806	0.806	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.857	-0.905	14.212	-15.620	-15.620	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.018	0.016	17.470	0.322	0.322	0.000	0.000	0.000	0.000
14	A	14	MET	0	-0.058	-0.019	14.875	0.663	0.663	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.028	0.026	15.522	1.034	1.034	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.848	0.929	19.240	12.533	12.533	0.000	0.000	0.000	0.000
17	A	17	HIS	0	0.034	0.006	22.121	0.276	0.276	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.807	0.893	17.187	17.540	17.540	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.021	-0.027	20.022	0.269	0.269	0.000	0.000	0.000	0.000
20	A	20	ASN	0	0.021	0.004	23.805	0.641	0.641	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.027	-0.037	27.301	-0.077	-0.077	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.022	0.027	30.131	0.184	0.184	0.000	0.000	0.000	0.000
23	A	23	CYS	0	-0.051	0.012	20.951	0.274	0.274	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.005	-0.002	27.430	-0.215	-0.215	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.036	-0.001	22.638	-0.043	-0.043	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.965	0.999	22.800	10.986	10.986	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.006	0.004	21.493	0.245	0.245	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.024	0.010	19.358	-0.730	-0.730	0.000	0.000	0.000	0.000
29	A	29	TYR	0	0.043	0.000	16.927	-1.205	-1.205	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.015	0.002	15.041	-0.304	-0.304	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.005	-0.023	7.990	-1.014	-1.014	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.789	-0.871	10.097	-27.223	-27.223	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.000	0.007	10.305	-1.490	-1.490	0.000	0.000	0.000	0.000
34	A	34	PHE	0	0.027	0.030	9.514	-1.083	-1.083	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.037	-0.022	6.130	-3.224	-3.224	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.008	0.002	8.772	0.409	0.409	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.054	0.014	5.178	0.362	0.362	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.887	0.942	4.830	40.425	40.425	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.043	-0.013	6.040	2.652	2.652	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.022	0.021	7.901	2.650	2.650	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.046	0.027	5.395	-1.634	-1.634	0.000	0.000	0.000	0.000
43	A	43	SER	0	0.029	0.030	5.240	-4.565	-4.565	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.028	0.013	6.991	0.943	0.943	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.001	-0.019	5.735	-5.833	-5.833	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.003	0.001	6.180	2.957	2.957	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.069	0.040	9.932	0.355	0.355	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.048	0.026	11.339	-2.204	-2.204	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.046	0.000	10.296	-1.241	-1.241	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.803	-0.871	11.888	-18.533	-18.533	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.035	0.025	13.072	0.070	0.070	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.853	0.936	6.610	34.617	34.617	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.879	0.937	10.429	21.534	21.534	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.823	0.890	12.336	17.794	17.794	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.698	-0.825	10.303	-25.072	-25.072	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.030	-0.018	7.506	0.307	0.307	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.018	0.002	11.780	1.027	1.027	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.009	0.003	15.406	1.206	1.206	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.001	-0.004	12.632	0.612	0.612	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.014	0.024	12.383	0.841	0.841	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.013	0.013	15.711	1.002	1.002	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.040	0.012	18.772	1.036	1.036	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.002	-0.023	16.194	0.452	0.452	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.040	0.001	18.660	0.426	0.426	0.000	0.000	0.000	0.000
66	A	66	HIS	0	-0.053	-0.037	20.738	0.745	0.745	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.778	-0.872	22.021	-12.090	-12.090	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.067	-0.034	20.876	0.264	0.264	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.032	0.019	23.638	0.058	0.058	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.035	-0.041	25.841	0.426	0.426	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.036	-0.007	28.014	0.306	0.306	0.000	0.000	0.000	0.000
72	A	72	TRP	0	0.004	0.007	29.413	0.129	0.129	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.024	-0.013	32.394	-0.187	-0.187	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.003	0.004	34.215	-0.109	-0.109	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.012	0.022	30.662	0.112	0.112	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.033	0.022	30.656	-0.053	-0.053	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.815	-0.908	26.626	-12.092	-12.092	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.041	0.033	27.491	-0.364	-0.364	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.003	-0.001	28.040	-0.337	-0.337	0.000	0.000	0.000	0.000
80	A	80	TYR	0	0.018	-0.005	24.400	-0.293	-0.293	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.000	0.010	23.261	-0.796	-0.796	0.000	0.000	0.000	0.000
82	A	82	TRP	0	-0.010	-0.016	23.904	-0.247	-0.247	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.056	0.031	21.695	0.299	0.299	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.078	-0.070	15.461	-0.678	-0.678	0.000	0.000	0.000	0.000
85	A	86	PHE	0	0.030	0.001	24.368	0.447	0.447	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.004	0.011	21.707	-0.582	-0.582	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.903	0.950	24.296	10.388	10.388	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.719	-0.829	27.234	-9.946	-9.946	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.891	0.951	29.361	10.387	10.387	0.000	0.000	0.000	0.000
90	A	91	ASN	0	-0.028	-0.012	32.111	0.089	0.089	0.000	0.000	0.000	0.000
91	A	92	PRO	0	0.007	0.023	32.687	0.110	0.110	0.000	0.000	0.000	0.000
92	A	93	SER	0	0.024	0.010	34.576	0.174	0.174	0.000	0.000	0.000	0.000
93	A	94	SER	0	0.006	0.009	35.443	0.211	0.211	0.000	0.000	0.000	0.000
94	A	95	ASN	0	0.023	0.000	35.200	-0.201	-0.201	0.000	0.000	0.000	0.000
95	A	96	TYR	0	-0.025	-0.039	31.575	-0.212	-0.212	0.000	0.000	0.000	0.000
96	A	97	CYS	0	-0.045	-0.035	32.664	-0.473	-0.473	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.048	0.014	34.082	0.202	0.202	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.014	-0.001	35.300	-0.165	-0.165	0.000	0.000	0.000	0.000
99	A	100	SER	0	0.029	0.008	31.756	-0.112	-0.112	0.000	0.000	0.000	0.000
100	A	101	PRO	0	-0.002	-0.009	34.968	-0.040	-0.040	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.955	0.994	28.044	10.463	10.463	0.000	0.000	0.000	0.000
102	A	103	TYR	0	-0.072	-0.050	27.071	-0.088	-0.088	0.000	0.000	0.000	0.000
103	A	104	PRO	0	0.052	0.040	31.736	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	106	ALA	0	0.044	0.028	33.632	0.251	0.251	0.000	0.000	0.000	0.000
105	A	107	PRO	0	0.029	-0.003	35.396	-0.026	-0.026	0.000	0.000	0.000	0.000
106	A	108	GLY	0	0.014	0.013	37.673	-0.068	-0.068	0.000	0.000	0.000	0.000
107	A	109	LYS	1	0.858	0.953	32.513	9.117	9.117	0.000	0.000	0.000	0.000
108	A	110	SER	0	0.027	0.007	32.710	0.129	0.129	0.000	0.000	0.000	0.000
109	A	111	TYR	0	-0.041	-0.030	28.759	-0.195	-0.195	0.000	0.000	0.000	0.000
110	A	112	TYR	0	0.065	0.032	29.027	-0.243	-0.243	0.000	0.000	0.000	0.000
111	A	113	GLY	0	0.041	0.021	26.213	-0.297	-0.297	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.723	0.839	23.908	11.156	11.156	0.000	0.000	0.000	0.000
113	A	115	GLY	0	0.051	0.029	20.173	-0.419	-0.419	0.000	0.000	0.000	0.000
114	A	116	PRO	0	-0.042	-0.022	15.882	0.441	0.441	0.000	0.000	0.000	0.000
115	A	117	ILE	0	0.003	-0.004	18.343	-0.041	-0.041	0.000	0.000	0.000	0.000
116	A	118	GLN	0	-0.006	0.009	20.091	0.983	0.983	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.004	0.017	20.694	0.408	0.408	0.000	0.000	0.000	0.000
118	A	120	SER	0	0.043	0.003	23.280	0.487	0.487	0.000	0.000	0.000	0.000
119	A	121	TRP	0	0.012	0.012	26.937	-0.045	-0.045	0.000	0.000	0.000	0.000
120	A	122	ASN	0	-0.020	-0.016	27.969	-0.444	-0.444	0.000	0.000	0.000	0.000
121	A	123	TYR	0	0.003	-0.006	28.284	-0.292	-0.292	0.000	0.000	0.000	0.000
122	A	124	ASN	0	0.007	0.005	23.955	-0.530	-0.530	0.000	0.000	0.000	0.000
123	A	125	TYR	0	-0.052	-0.039	24.041	-0.533	-0.533	0.000	0.000	0.000	0.000
124	A	126	GLY	0	0.001	0.007	24.777	-0.243	-0.243	0.000	0.000	0.000	0.000
125	A	127	PRO	0	0.011	0.023	23.626	-0.279	-0.279	0.000	0.000	0.000	0.000
126	A	128	CYS	0	-0.052	-0.002	18.952	-0.785	-0.785	0.000	0.000	0.000	0.000
127	A	129	GLY	0	0.038	-0.001	20.355	-0.636	-0.636	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.853	-0.915	22.236	-11.771	-11.771	0.000	0.000	0.000	0.000
129	A	131	ALA	0	-0.044	-0.017	18.100	-0.302	-0.302	0.000	0.000	0.000	0.000
130	A	132	LEU	0	-0.078	-0.048	15.533	-1.079	-1.079	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.928	0.971	18.323	14.917	14.917	0.000	0.000	0.000	0.000
132	A	134	VAL	0	0.010	0.013	20.114	0.323	0.323	0.000	0.000	0.000	0.000
133	A	135	ASN	0	0.048	0.032	22.897	0.005	0.005	0.000	0.000	0.000	0.000
134	A	136	LEU	0	0.003	-0.005	20.798	0.324	0.324	0.000	0.000	0.000	0.000
135	A	137	LEU	0	0.025	0.025	25.484	0.132	0.132	0.000	0.000	0.000	0.000
136	A	138	GLY	0	0.023	0.022	28.796	0.375	0.375	0.000	0.000	0.000	0.000
137	A	139	ASN	0	-0.025	-0.033	27.381	0.435	0.435	0.000	0.000	0.000	0.000
138	A	140	PRO	0	0.058	0.033	26.323	-0.477	-0.477	0.000	0.000	0.000	0.000
139	A	141	ASP	-1	-0.800	-0.905	25.657	-10.810	-10.810	0.000	0.000	0.000	0.000
140	A	142	LEU	0	-0.011	0.023	21.894	-0.258	-0.258	0.000	0.000	0.000	0.000
141	A	143	VAL	0	0.014	0.006	20.392	-0.591	-0.591	0.000	0.000	0.000	0.000
142	A	144	ALA	0	-0.035	-0.015	21.500	-0.485	-0.485	0.000	0.000	0.000	0.000
143	A	145	THR	0	-0.039	-0.022	23.056	0.459	0.459	0.000	0.000	0.000	0.000
144	A	146	ASP	-1	-0.807	-0.907	17.804	-16.885	-16.885	0.000	0.000	0.000	0.000
145	A	147	ARG	1	0.857	0.914	16.277	15.883	15.883	0.000	0.000	0.000	0.000
146	A	148	VAL	0	-0.012	-0.015	12.285	-1.083	-1.083	0.000	0.000	0.000	0.000
147	A	149	ILE	0	0.007	-0.008	14.417	-0.893	-0.893	0.000	0.000	0.000	0.000
148	A	150	SER	0	0.010	0.005	16.901	-0.272	-0.272	0.000	0.000	0.000	0.000
149	A	151	PHE	0	0.003	-0.008	12.206	-0.167	-0.167	0.000	0.000	0.000	0.000
150	A	152	LYS	1	0.904	0.955	11.911	21.158	21.158	0.000	0.000	0.000	0.000
151	A	153	THR	0	-0.018	-0.017	13.942	0.296	0.296	0.000	0.000	0.000	0.000
152	A	154	ALA	0	0.000	0.006	14.994	0.356	0.356	0.000	0.000	0.000	0.000
153	A	155	LEU	0	-0.020	-0.012	9.335	-0.095	-0.095	0.000	0.000	0.000	0.000
154	A	156	TRP	0	0.056	0.021	13.293	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	157	PHE	0	0.023	0.020	15.950	0.274	0.274	0.000	0.000	0.000	0.000
156	A	158	TRP	0	-0.028	-0.029	13.119	0.678	0.678	0.000	0.000	0.000	0.000
157	A	159	MET	0	-0.049	-0.029	10.527	-0.227	-0.227	0.000	0.000	0.000	0.000
158	A	160	THR	0	-0.030	-0.016	15.024	0.099	0.099	0.000	0.000	0.000	0.000
159	A	161	PRO	0	-0.056	-0.022	18.541	0.421	0.421	0.000	0.000	0.000	0.000
160	A	162	GLN	0	-0.046	-0.023	21.503	0.548	0.548	0.000	0.000	0.000	0.000
161	A	163	ALA	0	0.005	0.022	24.918	0.220	0.220	0.000	0.000	0.000	0.000
162	A	164	PRO	0	0.020	0.005	27.613	0.203	0.203	0.000	0.000	0.000	0.000
163	A	165	LYS	1	0.854	0.940	24.598	11.168	11.168	0.000	0.000	0.000	0.000
164	A	166	PRO	0	0.006	0.008	21.465	-0.201	-0.201	0.000	0.000	0.000	0.000
165	A	167	SER	0	0.029	0.003	17.100	-0.299	-0.299	0.000	0.000	0.000	0.000
166	A	168	CYS	0	0.014	0.006	17.024	0.396	0.396	0.000	0.000	0.000	0.000
167	A	169	HIS	1	0.845	0.907	10.394	23.528	23.528	0.000	0.000	0.000	0.000
168	A	170	ASP	-1	-0.847	-0.909	14.935	-17.617	-17.617	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.030	-0.005	17.354	0.395	0.395	0.000	0.000	0.000	0.000
170	A	172	ILE	0	-0.059	-0.020	14.312	0.205	0.205	0.000	0.000	0.000	0.000
171	A	173	THR	0	-0.081	-0.076	12.697	-0.301	-0.301	0.000	0.000	0.000	0.000
172	A	174	GLY	0	-0.014	0.007	15.649	0.051	0.051	0.000	0.000	0.000	0.000
173	A	175	ARG	1	0.915	0.971	16.603	16.579	16.579	0.000	0.000	0.000	0.000
174	A	176	TRP	0	-0.017	-0.018	19.179	0.431	0.431	0.000	0.000	0.000	0.000
175	A	177	GLN	0	0.029	0.015	21.929	0.099	0.099	0.000	0.000	0.000	0.000
176	A	178	PRO	0	-0.042	-0.003	25.462	0.088	0.088	0.000	0.000	0.000	0.000
177	A	179	SER	0	0.021	-0.028	28.167	0.380	0.380	0.000	0.000	0.000	0.000
178	A	180	ALA	0	0.057	0.021	31.155	0.043	0.043	0.000	0.000	0.000	0.000
179	A	181	ALA	0	0.025	0.010	33.908	0.165	0.165	0.000	0.000	0.000	0.000
180	A	182	ASP	-1	-0.814	-0.865	29.588	-10.422	-10.422	0.000	0.000	0.000	0.000
181	A	183	THR	0	-0.005	-0.025	31.583	0.136	0.136	0.000	0.000	0.000	0.000
182	A	184	ALA	0	0.008	0.012	33.242	0.087	0.087	0.000	0.000	0.000	0.000
183	A	185	ALA	0	-0.048	-0.014	33.759	0.203	0.203	0.000	0.000	0.000	0.000
184	A	186	GLY	0	0.071	0.028	33.343	-0.077	-0.077	0.000	0.000	0.000	0.000
185	A	187	ARG	1	0.716	0.855	28.749	9.671	9.671	0.000	0.000	0.000	0.000
186	A	188	LEU	0	0.042	0.009	28.324	-0.131	-0.131	0.000	0.000	0.000	0.000
187	A	189	PRO	0	-0.001	-0.008	22.933	-0.203	-0.203	0.000	0.000	0.000	0.000
188	A	190	GLY	0	0.061	0.031	22.484	0.146	0.146	0.000	0.000	0.000	0.000
189	A	191	TYR	0	-0.055	-0.035	19.707	-0.329	-0.329	0.000	0.000	0.000	0.000
190	A	192	GLY	0	0.038	0.026	22.712	-0.027	-0.027	0.000	0.000	0.000	0.000
191	A	193	VAL	0	0.000	0.007	23.766	0.258	0.258	0.000	0.000	0.000	0.000
192	A	194	ILE	0	-0.022	-0.012	18.397	-0.026	-0.026	0.000	0.000	0.000	0.000
193	A	195	THR	0	0.037	0.017	22.470	-0.200	-0.200	0.000	0.000	0.000	0.000
194	A	196	ASN	0	-0.008	-0.030	25.108	0.368	0.368	0.000	0.000	0.000	0.000
195	A	197	ILE	0	-0.019	-0.010	21.804	0.309	0.309	0.000	0.000	0.000	0.000
196	A	198	ILE	0	-0.039	-0.012	20.346	0.137	0.137	0.000	0.000	0.000	0.000
197	A	199	ASN	0	0.026	-0.005	24.383	0.387	0.387	0.000	0.000	0.000	0.000
198	A	200	GLY	0	0.040	0.018	27.995	0.399	0.399	0.000	0.000	0.000	0.000
199	A	201	GLY	0	-0.019	-0.004	30.087	0.316	0.316	0.000	0.000	0.000	0.000
200	A	202	LEU	0	0.001	0.002	31.937	0.373	0.373	0.000	0.000	0.000	0.000
201	A	203	GLU	-1	-0.793	-0.874	28.898	-10.806	-10.806	0.000	0.000	0.000	0.000
202	A	204	CYS	0	-0.101	-0.034	28.882	-0.134	-0.134	0.000	0.000	0.000	0.000
203	A	205	GLY	0	-0.009	0.005	32.840	0.208	0.208	0.000	0.000	0.000	0.000
204	A	206	LYS	1	0.813	0.906	34.762	9.169	9.169	0.000	0.000	0.000	0.000
205	A	207	GLY	0	0.052	0.041	37.598	0.191	0.191	0.000	0.000	0.000	0.000
206	A	208	PRO	0	-0.040	-0.040	35.965	-0.270	-0.270	0.000	0.000	0.000	0.000
207	A	209	ASN	0	0.077	0.044	32.389	-0.124	-0.124	0.000	0.000	0.000	0.000
208	A	210	PRO	0	0.046	0.003	32.937	-0.257	-0.257	0.000	0.000	0.000	0.000
209	A	211	GLN	0	0.035	0.028	29.276	-0.099	-0.099	0.000	0.000	0.000	0.000
210	A	212	VAL	0	0.033	0.013	28.253	-0.480	-0.480	0.000	0.000	0.000	0.000
211	A	213	ALA	0	-0.008	0.000	28.106	-0.356	-0.356	0.000	0.000	0.000	0.000
212	A	214	ASP	-1	-0.827	-0.903	27.085	-11.896	-11.896	0.000	0.000	0.000	0.000
213	A	215	ARG	1	0.721	0.807	23.742	11.684	11.684	0.000	0.000	0.000	0.000
214	A	216	ILE	0	-0.013	0.001	23.469	-0.749	-0.749	0.000	0.000	0.000	0.000
215	A	217	GLY	0	-0.023	-0.003	24.818	-0.309	-0.309	0.000	0.000	0.000	0.000
216	A	218	PHE	0	-0.010	0.002	21.283	-0.463	-0.463	0.000	0.000	0.000	0.000
217	A	219	PHE	0	0.007	0.009	17.857	-0.610	-0.610	0.000	0.000	0.000	0.000
218	A	220	ARG	1	0.962	0.976	20.476	10.865	10.865	0.000	0.000	0.000	0.000
219	A	221	ARG	1	0.821	0.906	21.355	14.049	14.049	0.000	0.000	0.000	0.000
220	A	222	TYR	0	-0.039	-0.047	16.835	-0.403	-0.403	0.000	0.000	0.000	0.000
221	A	223	CYS	0	-0.023	0.000	17.411	-1.167	-1.167	0.000	0.000	0.000	0.000
222	A	224	GLY	0	0.005	0.014	18.857	-0.337	-0.337	0.000	0.000	0.000	0.000
223	A	225	ILE	0	-0.035	-0.021	16.782	-0.147	-0.147	0.000	0.000	0.000	0.000
224	A	226	LEU	0	-0.012	-0.013	12.258	-0.893	-0.893	0.000	0.000	0.000	0.000
225	A	227	GLY	0	-0.014	0.015	16.031	-0.831	-0.831	0.000	0.000	0.000	0.000
226	A	228	VAL	0	-0.050	-0.028	15.948	-0.256	-0.256	0.000	0.000	0.000	0.000
227	A	229	GLY	0	0.060	0.035	19.051	0.572	0.572	0.000	0.000	0.000	0.000
228	A	230	THR	0	0.008	-0.020	20.307	-0.592	-0.592	0.000	0.000	0.000	0.000
229	A	231	GLY	0	0.009	0.017	21.483	-0.346	-0.346	0.000	0.000	0.000	0.000
230	A	232	ASN	0	0.022	-0.002	23.454	0.345	0.345	0.000	0.000	0.000	0.000
231	A	233	ASN	0	-0.003	-0.016	25.285	-0.053	-0.053	0.000	0.000	0.000	0.000
232	A	234	LEU	0	-0.011	-0.004	24.216	-0.323	-0.323	0.000	0.000	0.000	0.000
233	A	235	ASP	-1	-0.820	-0.901	26.563	-10.254	-10.254	0.000	0.000	0.000	0.000
234	A	237	TYR	0	-0.007	0.006	30.735	0.184	0.184	0.000	0.000	0.000	0.000
235	A	238	ASN	0	0.011	-0.004	34.221	0.428	0.428	0.000	0.000	0.000	0.000
236	A	239	GLN	0	0.004	0.021	27.849	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	240	ARG	1	0.980	0.998	33.420	8.859	8.859	0.000	0.000	0.000	0.000
238	A	241	PRO	0	-0.016	-0.002	32.030	-0.301	-0.301	0.000	0.000	0.000	0.000
239	A	242	PHE	0	-0.045	-0.035	26.288	0.131	0.131	0.000	0.000	0.000	0.000
240	A	243	GLY	-1	-0.867	-0.930	30.690	-9.854	-9.854	0.000	0.000	0.000	0.000

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