FMO DATABASE

FMODB ID: YRNN2

Calculation Name: 2B1M-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | alpha-l-fucopyranose | tetraethylene glycol | di(hydroxyethyl)ether

Ligand 3-letter code: NAG | FUC | PG4 | PEG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2B1M

Chain ID: A

ChEMBL ID:

UniProt ID: Q3Y6U7

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	222
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2741613.885006
FMO2-HF: Nuclear repulsion	2654340.33341
FMO2-HF: Total energy	-87273.551596
FMO2-MP2: Total energy	-87527.795889

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-244.672	-242.528	1.023	-1.125	-2.041	-0.009

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.821 / q_NPA : 0.903

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	4	GLU	-1	-0.851	-0.904	3.865	-56.518	-55.528	-0.007	-0.419	-0.563	0.000
127	A	130	GLN	0	0.005	0.019	2.996	4.483	4.793	0.049	-0.111	-0.248	0.000
131	A	134	LEU	0	-0.091	-0.049	2.359	-2.939	-2.461	0.976	-0.463	-0.991	-0.008
172	A	175	TYR	0	-0.039	-0.033	3.628	1.011	1.377	0.005	-0.132	-0.239	-0.001
4	A	5	SER	0	-0.056	-0.021	6.651	6.058	6.058	0.000	0.000	0.000	0.000
5	A	6	TRP	0	0.000	-0.010	6.101	-3.682	-3.682	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.747	-0.844	8.117	-17.773	-17.773	0.000	0.000	0.000	0.000
7	A	8	TRP	0	0.024	-0.007	9.919	1.127	1.127	0.000	0.000	0.000	0.000
8	A	9	SER	0	-0.034	-0.038	13.324	1.306	1.306	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.831	0.894	14.362	20.375	20.375	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.821	0.929	10.519	25.115	25.115	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.004	0.014	16.115	0.357	0.357	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.007	0.008	15.181	0.574	0.574	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.004	0.008	15.894	0.039	0.039	0.000	0.000	0.000	0.000
14	A	15	THR	0	-0.036	-0.042	19.621	0.363	0.363	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.991	0.992	22.868	9.614	9.614	0.000	0.000	0.000	0.000
16	A	17	VAL	0	0.018	0.024	23.726	-0.048	-0.048	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.743	0.864	25.914	11.434	11.434	0.000	0.000	0.000	0.000
18	A	19	PHE	0	0.002	-0.020	28.619	-0.058	-0.058	0.000	0.000	0.000	0.000
19	A	20	GLN	0	0.054	0.039	29.207	-0.117	-0.117	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.004	0.016	32.208	0.267	0.267	0.000	0.000	0.000	0.000
21	A	22	GLN	0	-0.043	-0.029	34.896	-0.163	-0.163	0.000	0.000	0.000	0.000
22	A	23	CYS	0	-0.113	-0.043	34.284	-0.100	-0.100	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.029	0.034	32.648	-0.260	-0.260	0.000	0.000	0.000	0.000
24	A	25	SER	0	0.049	-0.007	31.020	-0.189	-0.189	0.000	0.000	0.000	0.000
25	A	26	GLY	0	0.023	0.009	27.191	-0.199	-0.199	0.000	0.000	0.000	0.000
26	A	27	TRP	0	-0.003	0.030	25.529	-0.579	-0.579	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.032	0.025	25.707	-0.305	-0.305	0.000	0.000	0.000	0.000
28	A	29	PHE	0	-0.044	-0.037	25.807	-0.224	-0.224	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.048	-0.011	21.205	-0.477	-0.477	0.000	0.000	0.000	0.000
30	A	31	ALA	0	0.052	0.025	21.233	-0.644	-0.644	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.022	-0.052	22.731	-0.437	-0.437	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.002	0.008	21.437	-0.260	-0.260	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.034	0.003	18.303	-0.626	-0.626	0.000	0.000	0.000	0.000
34	A	35	ILE	0	-0.002	0.001	18.990	-0.470	-0.470	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.765	-0.849	21.589	-12.047	-12.047	0.000	0.000	0.000	0.000
36	A	37	ALA	0	0.015	0.014	16.603	-0.102	-0.102	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.033	0.017	17.103	-0.516	-0.516	0.000	0.000	0.000	0.000
38	A	39	HIS	0	0.023	0.005	18.101	0.162	0.162	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.048	-0.009	19.374	0.154	0.154	0.000	0.000	0.000	0.000
40	A	41	ILE	0	-0.047	-0.029	13.452	-0.092	-0.092	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.006	0.013	17.079	-0.294	-0.294	0.000	0.000	0.000	0.000
42	A	43	THR	0	-0.024	-0.031	19.336	0.434	0.434	0.000	0.000	0.000	0.000
43	A	44	GLY	0	-0.023	-0.003	20.818	0.434	0.434	0.000	0.000	0.000	0.000
44	A	45	ASN	0	-0.076	-0.044	21.822	0.637	0.637	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.013	0.004	21.223	-0.053	-0.053	0.000	0.000	0.000	0.000
46	A	47	VAL	0	-0.006	-0.008	23.835	0.513	0.513	0.000	0.000	0.000	0.000
47	A	48	SER	0	-0.023	-0.009	25.761	-0.353	-0.353	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.009	-0.010	25.144	0.390	0.390	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.024	-0.029	28.632	-0.036	-0.036	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.676	-0.779	27.743	-10.595	-10.595	0.000	0.000	0.000	0.000
51	A	52	GLN	0	-0.066	-0.053	30.730	0.030	0.030	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.771	-0.902	32.799	-8.813	-8.813	0.000	0.000	0.000	0.000
53	A	54	LEU	0	0.009	0.006	27.616	0.086	0.086	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.025	-0.019	32.156	0.121	0.121	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.792	-0.876	34.615	-7.701	-7.701	0.000	0.000	0.000	0.000
56	A	57	CYS	0	-0.052	0.011	35.118	0.289	0.289	0.000	0.000	0.000	0.000
57	A	58	VAL	0	0.029	0.025	30.906	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.931	-0.970	34.122	-7.978	-7.978	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.974	-0.975	32.693	-9.148	-9.148	0.000	0.000	0.000	0.000
60	A	61	SER	0	-0.039	-0.021	31.541	-0.298	-0.298	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.951	-0.964	33.919	-7.779	-7.779	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.060	0.027	35.539	0.056	0.056	0.000	0.000	0.000	0.000
63	A	65	TYR	0	-0.058	-0.010	36.169	0.024	0.024	0.000	0.000	0.000	0.000
64	A	66	ASN	0	-0.042	-0.046	30.497	-0.412	-0.412	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.061	0.027	30.687	0.259	0.259	0.000	0.000	0.000	0.000
66	A	68	TRP	0	-0.003	-0.004	25.900	-0.493	-0.493	0.000	0.000	0.000	0.000
67	A	69	HIS	0	-0.001	0.011	21.022	0.601	0.601	0.000	0.000	0.000	0.000
68	A	70	TYR	0	0.055	0.007	23.748	0.061	0.061	0.000	0.000	0.000	0.000
69	A	71	GLN	0	0.044	0.037	24.714	0.050	0.050	0.000	0.000	0.000	0.000
70	A	72	SER	0	-0.017	-0.012	26.039	0.360	0.360	0.000	0.000	0.000	0.000
71	A	73	PHE	0	-0.014	-0.012	20.759	0.067	0.067	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.851	-0.905	25.325	-10.091	-10.091	0.000	0.000	0.000	0.000
73	A	75	TRP	0	-0.014	-0.017	27.944	0.225	0.225	0.000	0.000	0.000	0.000
74	A	76	VAL	0	0.003	-0.002	26.466	0.281	0.281	0.000	0.000	0.000	0.000
75	A	77	VAL	0	-0.001	0.013	26.130	0.135	0.135	0.000	0.000	0.000	0.000
76	A	78	LYS	1	0.862	0.934	28.786	8.863	8.863	0.000	0.000	0.000	0.000
77	A	79	HIS	0	-0.046	-0.025	32.190	0.614	0.614	0.000	0.000	0.000	0.000
78	A	80	GLY	0	-0.022	-0.006	32.003	0.200	0.200	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.025	-0.002	29.047	0.006	0.006	0.000	0.000	0.000	0.000
80	A	82	ILE	0	-0.076	-0.024	27.221	0.267	0.267	0.000	0.000	0.000	0.000
81	A	83	ALA	0	0.038	0.012	30.372	-0.060	-0.060	0.000	0.000	0.000	0.000
82	A	84	SER	0	0.011	-0.035	31.020	-0.306	-0.306	0.000	0.000	0.000	0.000
83	A	85	GLU	0	-0.117	-0.109	30.296	0.340	0.340	0.000	0.000	0.000	0.000
84	A	86	ALA	0	-0.058	-0.031	32.588	0.215	0.215	0.000	0.000	0.000	0.000
85	A	87	ASP	-1	-0.836	-0.883	35.468	-8.269	-8.269	0.000	0.000	0.000	0.000
86	A	88	TYR	0	-0.081	-0.064	35.046	0.307	0.307	0.000	0.000	0.000	0.000
87	A	89	PRO	0	-0.020	0.007	35.347	-0.201	-0.201	0.000	0.000	0.000	0.000
88	A	90	TYR	0	-0.001	-0.017	33.174	0.122	0.122	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.884	0.930	36.039	7.548	7.548	0.000	0.000	0.000	0.000
90	A	92	ALA	0	-0.018	-0.005	36.472	0.205	0.205	0.000	0.000	0.000	0.000
91	A	93	ARG	1	0.932	0.956	37.513	7.243	7.243	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.750	-0.866	38.678	-7.957	-7.957	0.000	0.000	0.000	0.000
93	A	95	GLY	0	-0.049	-0.037	39.997	0.210	0.210	0.000	0.000	0.000	0.000
94	A	96	LYS	1	0.937	0.977	40.975	6.632	6.632	0.000	0.000	0.000	0.000
95	A	98	LYS	1	0.825	0.903	39.472	7.735	7.735	0.000	0.000	0.000	0.000
96	A	99	ALA	0	0.108	0.048	36.589	0.039	0.039	0.000	0.000	0.000	0.000
97	A	100	ASN	0	-0.097	-0.048	38.207	-0.145	-0.145	0.000	0.000	0.000	0.000
98	A	101	GLU	-1	-0.987	-0.996	41.123	-6.905	-6.905	0.000	0.000	0.000	0.000
99	A	102	ILE	0	-0.053	-0.008	35.219	0.041	0.041	0.000	0.000	0.000	0.000
100	A	103	GLN	0	-0.050	-0.025	38.204	0.107	0.107	0.000	0.000	0.000	0.000
101	A	104	ASP	-1	-0.911	-0.950	34.044	-8.635	-8.635	0.000	0.000	0.000	0.000
102	A	105	LYS	1	0.865	0.935	31.637	8.704	8.704	0.000	0.000	0.000	0.000
103	A	106	VAL	0	-0.027	0.001	25.079	-0.104	-0.104	0.000	0.000	0.000	0.000
104	A	107	THR	0	0.025	0.006	26.614	0.143	0.143	0.000	0.000	0.000	0.000
105	A	108	ILE	0	-0.051	-0.030	22.687	-0.441	-0.441	0.000	0.000	0.000	0.000
106	A	109	ASP	-1	-0.836	-0.908	22.425	-12.543	-12.543	0.000	0.000	0.000	0.000
107	A	110	ASN	0	-0.045	-0.031	21.672	0.550	0.550	0.000	0.000	0.000	0.000
108	A	111	TYR	0	-0.066	-0.056	20.669	-0.370	-0.370	0.000	0.000	0.000	0.000
109	A	112	GLY	0	0.044	0.045	17.964	0.111	0.111	0.000	0.000	0.000	0.000
110	A	113	VAL	0	-0.026	-0.020	19.043	0.285	0.285	0.000	0.000	0.000	0.000
111	A	114	GLN	0	-0.030	-0.024	14.270	-0.506	-0.506	0.000	0.000	0.000	0.000
112	A	115	ILE	0	0.001	0.004	18.805	0.102	0.102	0.000	0.000	0.000	0.000
113	A	116	LEU	0	-0.030	-0.001	16.978	-0.068	-0.068	0.000	0.000	0.000	0.000
114	A	117	SER	0	-0.002	-0.024	21.029	0.472	0.472	0.000	0.000	0.000	0.000
115	A	118	ASN	0	-0.035	-0.042	22.496	-0.536	-0.536	0.000	0.000	0.000	0.000
116	A	119	GLU	-1	-0.917	-0.934	23.482	-11.761	-11.761	0.000	0.000	0.000	0.000
117	A	120	SER	0	-0.030	0.009	18.294	-0.506	-0.506	0.000	0.000	0.000	0.000
118	A	121	THR	0	-0.044	-0.061	16.395	0.077	0.077	0.000	0.000	0.000	0.000
119	A	122	GLU	-1	-0.800	-0.914	14.838	-17.931	-17.931	0.000	0.000	0.000	0.000
120	A	123	SER	0	-0.034	-0.004	12.444	-1.680	-1.680	0.000	0.000	0.000	0.000
121	A	124	GLU	-1	-0.811	-0.885	11.387	-19.394	-19.394	0.000	0.000	0.000	0.000
122	A	125	ALA	0	0.018	0.036	12.475	-0.937	-0.937	0.000	0.000	0.000	0.000
123	A	126	GLU	-1	-0.728	-0.859	10.522	-23.013	-23.013	0.000	0.000	0.000	0.000
124	A	127	SER	0	-0.062	-0.022	7.636	-3.521	-3.521	0.000	0.000	0.000	0.000
125	A	128	SER	0	-0.014	-0.024	7.967	-1.999	-1.999	0.000	0.000	0.000	0.000
126	A	129	LEU	0	0.029	0.014	9.982	-0.488	-0.488	0.000	0.000	0.000	0.000
128	A	131	SER	0	-0.054	-0.025	5.950	-3.890	-3.890	0.000	0.000	0.000	0.000
129	A	132	PHE	0	0.054	0.017	6.919	0.190	0.190	0.000	0.000	0.000	0.000
130	A	133	VAL	0	0.020	0.018	8.318	0.629	0.629	0.000	0.000	0.000	0.000
132	A	135	GLU	-1	-0.954	-0.958	6.758	-25.698	-25.698	0.000	0.000	0.000	0.000
133	A	136	GLN	0	-0.034	-0.032	9.896	1.989	1.989	0.000	0.000	0.000	0.000
134	A	137	PRO	0	-0.036	-0.015	12.346	-0.294	-0.294	0.000	0.000	0.000	0.000
135	A	138	ILE	0	0.003	0.019	12.513	0.880	0.880	0.000	0.000	0.000	0.000
136	A	139	SER	0	-0.012	-0.006	15.355	0.230	0.230	0.000	0.000	0.000	0.000
137	A	140	VAL	0	-0.014	-0.009	16.463	-0.356	-0.356	0.000	0.000	0.000	0.000
138	A	141	SER	0	0.006	0.013	19.433	0.292	0.292	0.000	0.000	0.000	0.000
139	A	142	ILE	0	-0.041	-0.032	20.760	-0.491	-0.491	0.000	0.000	0.000	0.000
140	A	143	ASP	-1	-0.795	-0.886	23.654	-9.831	-9.831	0.000	0.000	0.000	0.000
141	A	144	ALA	0	0.024	-0.014	26.038	-0.261	-0.261	0.000	0.000	0.000	0.000
142	A	145	LYS	1	0.846	0.925	27.404	9.983	9.983	0.000	0.000	0.000	0.000
143	A	146	ASP	-1	-0.739	-0.835	28.095	-9.927	-9.927	0.000	0.000	0.000	0.000
144	A	147	PHE	0	0.029	0.007	22.956	-0.083	-0.083	0.000	0.000	0.000	0.000
145	A	148	HIS	0	-0.051	-0.013	28.509	-0.141	-0.141	0.000	0.000	0.000	0.000
146	A	149	PHE	0	-0.046	-0.032	30.850	0.363	0.363	0.000	0.000	0.000	0.000
147	A	150	TYR	0	-0.049	-0.019	22.190	-0.041	-0.041	0.000	0.000	0.000	0.000
148	A	151	SER	0	0.002	-0.009	27.886	0.097	0.097	0.000	0.000	0.000	0.000
149	A	152	GLY	0	0.031	0.018	24.862	0.029	0.029	0.000	0.000	0.000	0.000
150	A	153	GLY	0	0.001	0.013	22.823	0.102	0.102	0.000	0.000	0.000	0.000
151	A	154	ILE	0	-0.025	-0.006	17.801	-0.349	-0.349	0.000	0.000	0.000	0.000
152	A	155	TYR	0	-0.032	-0.044	20.929	0.406	0.406	0.000	0.000	0.000	0.000
153	A	156	ASP	-1	-0.826	-0.924	21.012	-12.652	-12.652	0.000	0.000	0.000	0.000
154	A	157	GLY	0	0.011	-0.002	22.639	-0.216	-0.216	0.000	0.000	0.000	0.000
155	A	158	GLY	0	-0.018	-0.003	24.575	0.390	0.390	0.000	0.000	0.000	0.000
156	A	159	ASN	0	-0.084	-0.062	28.186	0.350	0.350	0.000	0.000	0.000	0.000
157	A	160	CYS	0	-0.141	-0.052	20.891	0.248	0.248	0.000	0.000	0.000	0.000
158	A	161	SER	0	-0.005	-0.007	28.144	0.004	0.004	0.000	0.000	0.000	0.000
159	A	162	SER	0	-0.024	0.011	28.493	-0.034	-0.034	0.000	0.000	0.000	0.000
160	A	163	PRO	0	-0.050	-0.031	29.851	0.279	0.279	0.000	0.000	0.000	0.000
161	A	164	TYR	0	0.027	0.001	24.444	0.225	0.225	0.000	0.000	0.000	0.000
162	A	165	GLY	0	-0.012	-0.004	28.312	0.057	0.057	0.000	0.000	0.000	0.000
163	A	166	ILE	0	-0.015	-0.009	26.001	-0.286	-0.286	0.000	0.000	0.000	0.000
164	A	167	ASN	0	-0.056	-0.034	28.218	0.147	0.147	0.000	0.000	0.000	0.000
165	A	168	HIS	0	0.009	0.011	25.870	0.415	0.415	0.000	0.000	0.000	0.000
166	A	169	PHE	0	0.013	0.000	23.074	-0.255	-0.255	0.000	0.000	0.000	0.000
167	A	170	VAL	0	-0.025	-0.001	19.179	0.242	0.242	0.000	0.000	0.000	0.000
168	A	171	LEU	0	0.003	0.012	17.017	-0.302	-0.302	0.000	0.000	0.000	0.000
169	A	172	ILE	0	-0.008	0.003	12.260	-0.022	-0.022	0.000	0.000	0.000	0.000
170	A	173	VAL	0	0.027	-0.002	13.598	-0.499	-0.499	0.000	0.000	0.000	0.000
171	A	174	GLY	0	0.006	-0.013	9.921	-1.098	-1.098	0.000	0.000	0.000	0.000
173	A	176	GLY	0	0.015	-0.007	9.611	-1.777	-1.777	0.000	0.000	0.000	0.000
174	A	177	SER	0	-0.023	-0.021	11.053	0.869	0.869	0.000	0.000	0.000	0.000
175	A	178	GLU	-1	-0.931	-0.961	13.473	-15.506	-15.506	0.000	0.000	0.000	0.000
176	A	179	ASP	-1	-0.930	-0.962	17.177	-14.684	-14.684	0.000	0.000	0.000	0.000
177	A	180	GLY	0	-0.032	-0.010	15.572	0.516	0.516	0.000	0.000	0.000	0.000
178	A	181	VAL	0	-0.041	-0.011	16.271	-0.139	-0.139	0.000	0.000	0.000	0.000
179	A	182	ASP	-1	-0.787	-0.871	11.730	-24.857	-24.857	0.000	0.000	0.000	0.000
180	A	183	TYR	0	-0.035	-0.041	13.057	1.275	1.275	0.000	0.000	0.000	0.000
181	A	184	TRP	0	0.041	0.005	8.934	-2.663	-2.663	0.000	0.000	0.000	0.000
182	A	185	ILE	0	-0.045	-0.028	12.565	1.343	1.343	0.000	0.000	0.000	0.000
183	A	186	ALA	0	0.013	0.005	14.720	-0.568	-0.568	0.000	0.000	0.000	0.000
184	A	187	LYS	1	0.867	0.941	17.449	13.612	13.612	0.000	0.000	0.000	0.000
185	A	188	ASN	0	0.028	0.026	20.159	0.112	0.112	0.000	0.000	0.000	0.000
186	A	189	SER	0	-0.024	-0.029	23.669	-0.145	-0.145	0.000	0.000	0.000	0.000
187	A	190	TRP	0	-0.024	-0.022	26.953	0.483	0.483	0.000	0.000	0.000	0.000
188	A	191	GLY	0	-0.007	-0.002	28.803	0.324	0.324	0.000	0.000	0.000	0.000
189	A	192	GLU	-1	-0.936	-0.984	26.589	-11.194	-11.194	0.000	0.000	0.000	0.000
190	A	193	ASP	-1	-0.950	-0.972	28.082	-9.566	-9.566	0.000	0.000	0.000	0.000
191	A	194	TRP	0	-0.034	-0.014	23.682	0.013	0.013	0.000	0.000	0.000	0.000
192	A	195	GLY	0	-0.011	-0.011	25.431	-0.375	-0.375	0.000	0.000	0.000	0.000
193	A	196	ILE	0	-0.025	-0.016	20.910	0.192	0.192	0.000	0.000	0.000	0.000
194	A	197	ASP	-1	-0.890	-0.937	22.917	-12.701	-12.701	0.000	0.000	0.000	0.000
195	A	198	GLY	0	0.009	0.002	24.331	-0.177	-0.177	0.000	0.000	0.000	0.000
196	A	199	TYR	0	-0.065	-0.046	18.315	-0.542	-0.542	0.000	0.000	0.000	0.000
197	A	200	ILE	0	0.003	-0.003	20.262	0.483	0.483	0.000	0.000	0.000	0.000
198	A	201	ARG	1	0.827	0.932	16.949	15.670	15.670	0.000	0.000	0.000	0.000
199	A	202	ILE	0	0.022	0.009	17.091	0.854	0.854	0.000	0.000	0.000	0.000
200	A	203	GLN	0	-0.004	0.000	16.258	-0.540	-0.540	0.000	0.000	0.000	0.000
201	A	204	ARG	1	0.784	0.869	7.426	28.853	28.853	0.000	0.000	0.000	0.000
202	A	205	ASN	0	-0.073	-0.053	10.159	0.216	0.216	0.000	0.000	0.000	0.000
203	A	206	THR	0	-0.019	-0.008	14.508	0.482	0.482	0.000	0.000	0.000	0.000
204	A	207	GLY	0	0.006	0.006	17.742	0.900	0.900	0.000	0.000	0.000	0.000
205	A	208	ASN	0	-0.069	-0.032	19.257	0.592	0.592	0.000	0.000	0.000	0.000
206	A	209	LEU	0	0.019	0.014	18.244	-0.568	-0.568	0.000	0.000	0.000	0.000
207	A	210	LEU	0	0.005	-0.014	18.347	-0.543	-0.543	0.000	0.000	0.000	0.000
208	A	211	GLY	0	0.041	0.031	18.204	-0.073	-0.073	0.000	0.000	0.000	0.000
209	A	212	VAL	0	0.008	0.011	18.830	0.882	0.882	0.000	0.000	0.000	0.000
210	A	214	GLY	0	0.043	0.020	22.606	0.315	0.315	0.000	0.000	0.000	0.000
211	A	215	MET	0	-0.029	0.001	14.912	-0.085	-0.085	0.000	0.000	0.000	0.000
212	A	216	ASN	0	-0.013	-0.015	15.618	-0.721	-0.721	0.000	0.000	0.000	0.000
213	A	217	TYR	0	-0.056	-0.015	17.588	-0.095	-0.095	0.000	0.000	0.000	0.000
214	A	218	PHE	0	0.041	0.001	20.708	0.134	0.134	0.000	0.000	0.000	0.000
215	A	219	ALA	0	0.046	0.041	16.118	0.167	0.167	0.000	0.000	0.000	0.000
216	A	220	SER	0	-0.052	-0.048	18.183	0.564	0.564	0.000	0.000	0.000	0.000
217	A	221	TYR	0	0.014	0.002	14.440	-0.183	-0.183	0.000	0.000	0.000	0.000
218	A	222	PRO	0	0.004	0.020	17.985	0.346	0.346	0.000	0.000	0.000	0.000
219	A	223	ILE	0	-0.007	-0.008	17.080	-0.894	-0.894	0.000	0.000	0.000	0.000
220	A	224	ILE	0	-0.044	-0.032	18.276	0.901	0.901	0.000	0.000	0.000	0.000
221	A	225	GLU	-1	-0.974	-0.968	18.347	-15.302	-15.302	0.000	0.000	0.000	0.000
222	A	226	LYS	0	-0.030	-0.010	16.801	0.835	0.835	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)