FMO DATABASE

FMODB ID: 3K8RL

Calculation Name: 1M2T-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | adenine | alpha-l-fucopyranose | glycerol

Ligand 3-letter code: NAG | ADE | FUC | GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1M2T

Chain ID: A

ChEMBL ID:

UniProt ID: P81446

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	248
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3167040.605057
FMO2-HF: Nuclear repulsion	3072626.916814
FMO2-HF: Total energy	-94413.688242
FMO2-MP2: Total energy	-94692.886002

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:TYR)

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

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.
-176.25	-153.613	17	-12.92	-26.718	-0.087

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.803 / q_NPA : 0.908

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	ARG	1	0.817	0.886	3.247	30.947	32.923	0.092	-0.967	-1.100	-0.003
27	A	27	TYR	0	-0.034	-0.019	4.482	-3.973	-3.766	-0.001	-0.016	-0.190	0.000
48	A	48	SER	0	0.010	0.011	2.848	-8.346	-6.982	0.093	-0.667	-0.790	-0.007
49	A	49	GLU	-1	-0.810	-0.873	4.345	-40.302	-39.967	-0.001	-0.065	-0.269	0.000
50	A	50	GLY	0	0.043	0.012	2.481	-11.502	-9.036	1.511	-1.617	-2.361	-0.017
51	A	51	GLN	0	-0.064	-0.047	2.517	-22.935	-19.498	4.212	-2.905	-4.744	-0.031
52	A	52	ARG	1	0.776	0.867	2.745	32.856	33.978	0.161	-0.294	-0.990	-0.003
53	A	53	PHE	0	0.012	0.000	2.550	3.148	6.955	3.582	-1.807	-5.582	0.009
54	A	54	VAL	0	-0.012	-0.003	2.526	-18.918	-15.897	2.959	-2.206	-3.773	-0.031
55	A	55	LEU	0	-0.029	-0.015	2.425	4.225	5.666	1.909	-0.706	-2.644	-0.003
56	A	56	VAL	0	0.019	0.012	4.872	1.051	1.054	-0.001	-0.003	0.001	0.000
99	A	99	GLN	0	-0.036	-0.029	2.505	-3.652	-2.997	1.746	-0.684	-1.718	0.007
100	A	100	ASP	-1	-0.856	-0.930	2.544	-47.225	-44.477	0.728	-1.150	-2.326	-0.008
101	A	101	PHE	0	-0.037	-0.030	3.395	3.259	3.314	0.010	0.167	-0.232	0.000
4	A	4	LEU	0	0.026	0.046	5.883	4.371	4.371	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.830	0.891	8.936	22.847	22.847	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.005	0.001	11.825	1.005	1.005	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.863	0.938	15.217	13.415	13.415	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.013	-0.010	18.093	0.213	0.213	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.770	-0.912	20.668	-12.502	-12.502	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.012	-0.023	24.317	-0.236	-0.236	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.080	-0.037	26.561	0.732	0.732	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.032	0.003	21.014	0.064	0.064	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.004	-0.017	24.046	0.291	0.291	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.046	0.000	23.148	-0.569	-0.569	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.056	-0.040	23.257	-0.282	-0.282	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.825	-0.891	20.180	-13.854	-13.854	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.027	-0.030	18.192	-0.619	-0.619	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.024	-0.005	18.168	-0.592	-0.592	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.028	0.004	18.593	-0.628	-0.628	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.031	0.008	11.268	-0.604	-0.604	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.000	-0.004	13.761	-1.246	-1.246	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.079	-0.040	15.151	-0.159	-0.159	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.042	0.016	12.163	-0.553	-0.553	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.005	0.000	9.284	-2.000	-2.000	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.799	0.877	11.285	14.439	14.439	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.905	-0.942	13.635	-18.933	-18.933	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.027	-0.022	8.637	-1.419	-1.419	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.041	-0.029	10.708	1.618	1.618	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.058	-0.051	13.065	-0.587	-0.587	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.008	0.002	14.066	0.104	0.104	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.042	-0.013	17.139	1.247	1.247	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.027	-0.026	19.112	-0.362	-0.362	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.035	0.012	21.880	0.302	0.302	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.006	-0.009	24.687	-0.242	-0.242	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.011	-0.018	25.864	0.121	0.121	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.025	0.027	22.258	-0.169	-0.169	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.022	0.012	18.511	0.009	0.009	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.015	0.023	17.726	0.269	0.269	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.029	0.041	12.379	-0.772	-0.772	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.848	0.902	7.312	31.558	31.558	0.000	0.000	0.000	0.000
42	A	42	GLN	0	0.028	0.025	12.793	-0.435	-0.435	0.000	0.000	0.000	0.000
43	A	43	SER	0	0.015	0.002	12.184	-1.247	-1.247	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.022	-0.016	13.010	-0.054	-0.054	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.012	0.012	6.569	-0.129	-0.129	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.012	0.000	7.367	-0.395	-0.395	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.026	0.001	4.938	-3.465	-3.465	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.801	-0.869	8.549	-24.683	-24.683	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.016	0.008	10.510	1.124	1.124	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.007	-0.017	14.297	-0.207	-0.207	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.012	-0.016	16.853	0.457	0.457	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.014	-0.003	20.545	-0.074	-0.074	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.028	-0.011	23.691	0.231	0.231	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.008	0.003	20.295	0.136	0.136	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.807	-0.872	19.059	-13.982	-13.982	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.035	-0.028	13.289	-0.284	-0.284	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.017	0.005	13.094	0.318	0.318	0.000	0.000	0.000	0.000
67	A	67	THR	0	0.000	0.001	6.883	-0.954	-0.954	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.000	0.005	9.499	0.474	0.474	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.027	0.020	5.965	-2.740	-2.740	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.004	-0.013	6.302	3.556	3.556	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.732	-0.818	6.548	-30.268	-30.268	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.015	-0.004	6.144	2.919	2.919	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.073	-0.052	8.342	2.534	2.534	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.021	0.001	11.204	1.275	1.275	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.046	0.024	11.346	1.458	1.458	0.000	0.000	0.000	0.000
76	A	76	TYR	0	-0.030	0.001	12.655	0.901	0.901	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.001	0.007	10.948	-1.962	-1.962	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.015	-0.013	8.287	1.549	1.549	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.005	0.003	8.434	1.236	1.236	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.034	-0.010	10.191	-0.825	-0.825	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.912	-0.946	8.785	-25.508	-25.508	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.050	0.012	10.958	0.248	0.248	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.044	-0.009	13.759	1.170	1.170	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.011	-0.005	13.134	-0.858	-0.858	0.000	0.000	0.000	0.000
85	A	85	GLN	0	-0.028	-0.003	14.539	0.148	0.148	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.024	-0.005	9.958	-0.664	-0.664	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.017	-0.006	11.964	1.559	1.559	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.044	0.013	7.072	-0.811	-0.811	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.040	-0.017	12.405	1.469	1.469	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.037	-0.034	14.417	-0.232	-0.232	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.845	-0.922	15.591	-15.838	-15.838	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.008	0.013	10.234	-0.664	-0.664	0.000	0.000	0.000	0.000
93	A	93	PRO	0	-0.008	-0.008	7.919	0.611	0.611	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.018	0.002	9.059	-0.803	-0.803	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.046	0.019	8.971	-0.493	-0.493	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.031	0.029	5.594	-1.111	-1.111	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.905	-0.958	5.884	-20.104	-20.104	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.111	-0.058	7.588	0.346	0.346	0.000	0.000	0.000	0.000
102	A	102	SER	0	0.030	0.031	5.147	4.484	4.484	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.032	-0.013	7.275	-0.686	-0.686	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.058	-0.027	9.353	1.807	1.807	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.051	-0.030	11.734	0.427	0.427	0.000	0.000	0.000	0.000
106	A	106	SER	0	0.004	0.020	10.611	-0.603	-0.603	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.027	-0.022	12.728	1.357	1.357	0.000	0.000	0.000	0.000
108	A	108	SER	0	0.053	0.032	14.162	-0.780	-0.780	0.000	0.000	0.000	0.000
109	A	109	GLN	0	0.004	-0.005	15.763	1.128	1.128	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.052	-0.028	18.325	-0.036	-0.036	0.000	0.000	0.000	0.000
111	A	111	PHE	0	-0.013	-0.017	18.571	0.611	0.611	0.000	0.000	0.000	0.000
112	A	112	ASN	0	0.005	0.020	18.025	-0.570	-0.570	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.042	0.002	17.037	0.313	0.313	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.043	-0.021	17.990	0.188	0.188	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.000	-0.047	20.828	0.306	0.306	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.042	0.010	23.645	0.173	0.173	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.789	-0.864	22.566	-11.599	-11.599	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.019	0.015	19.309	0.083	0.083	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.827	-0.904	23.320	-10.602	-10.602	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.787	0.892	24.911	11.389	11.389	0.000	0.000	0.000	0.000
121	A	121	TYR	0	-0.021	-0.005	24.578	0.326	0.326	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.038	-0.029	25.028	0.319	0.319	0.000	0.000	0.000	0.000
123	A	123	GLY	0	-0.044	-0.011	27.086	0.282	0.282	0.000	0.000	0.000	0.000
124	A	124	HIS	0	0.030	0.005	28.342	-0.519	-0.519	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.809	0.874	24.348	11.609	11.609	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.867	-0.930	27.818	-9.288	-9.288	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.080	-0.049	30.888	0.392	0.392	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.046	-0.015	25.276	0.014	0.014	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.064	-0.031	27.784	-0.151	-0.151	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.010	0.011	22.974	-0.494	-0.494	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.084	0.018	24.447	0.483	0.483	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.029	0.011	22.626	-0.505	-0.505	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.848	-0.916	24.035	-10.889	-10.889	0.000	0.000	0.000	0.000
134	A	134	GLN	0	0.014	-0.006	24.917	-0.419	-0.419	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.024	0.026	17.667	-0.425	-0.425	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.021	-0.006	20.480	-0.553	-0.553	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.026	-0.026	22.067	-0.246	-0.246	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.007	-0.013	19.429	-0.016	-0.016	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.027	0.001	16.900	-0.439	-0.439	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.036	-0.041	18.909	-0.197	-0.197	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.077	-0.047	21.660	0.117	0.117	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.029	-0.001	15.928	0.164	0.164	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.889	0.956	17.240	15.008	15.008	0.000	0.000	0.000	0.000
144	A	144	PHE	0	-0.027	-0.012	18.453	-0.211	-0.211	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.018	0.004	20.089	0.215	0.215	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.014	0.013	22.241	0.392	0.392	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.004	0.009	23.836	0.412	0.412	0.000	0.000	0.000	0.000
148	A	148	GLN	0	-0.004	-0.007	24.194	-0.056	-0.056	0.000	0.000	0.000	0.000
149	A	149	THR	0	0.094	0.035	22.754	-0.159	-0.159	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.899	0.956	23.490	9.504	9.504	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.025	-0.020	23.405	0.109	0.109	0.000	0.000	0.000	0.000
152	A	152	GLN	0	0.030	0.036	18.638	0.291	0.291	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.046	0.029	20.163	-0.500	-0.500	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.929	0.960	21.806	10.936	10.936	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.003	-0.015	19.933	0.041	0.041	0.000	0.000	0.000	0.000
156	A	156	ILE	0	0.003	-0.004	16.180	-0.512	-0.512	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.004	0.003	18.057	-0.435	-0.435	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.003	0.007	20.381	-0.106	-0.106	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.006	-0.007	14.505	-0.252	-0.252	0.000	0.000	0.000	0.000
160	A	160	ILE	0	0.016	0.008	15.760	-0.612	-0.612	0.000	0.000	0.000	0.000
161	A	161	GLN	0	-0.035	-0.060	17.098	-0.077	-0.077	0.000	0.000	0.000	0.000
162	A	162	MET	0	-0.029	0.001	19.063	0.339	0.339	0.000	0.000	0.000	0.000
163	A	163	ILE	0	0.003	0.021	12.362	-0.217	-0.217	0.000	0.000	0.000	0.000
164	A	164	SER	0	0.024	0.004	13.470	-0.111	-0.111	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.793	-0.857	15.247	-14.465	-14.465	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.018	0.005	17.957	0.520	0.520	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.016	0.004	14.517	0.290	0.290	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.842	0.928	16.003	16.723	16.723	0.000	0.000	0.000	0.000
169	A	169	PHE	0	0.033	0.007	18.787	0.584	0.584	0.000	0.000	0.000	0.000
170	A	170	ASN	0	0.013	0.000	22.124	-0.614	-0.614	0.000	0.000	0.000	0.000
171	A	171	PRO	0	-0.023	-0.018	24.054	0.064	0.064	0.000	0.000	0.000	0.000
172	A	172	ILE	0	0.012	0.026	21.816	0.311	0.311	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.023	0.026	19.672	0.205	0.205	0.000	0.000	0.000	0.000
174	A	174	TRP	0	-0.010	-0.030	22.296	0.323	0.323	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.849	0.921	25.833	10.395	10.395	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.057	0.025	22.312	0.257	0.257	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.881	0.964	23.904	11.942	11.942	0.000	0.000	0.000	0.000
178	A	178	GLN	0	-0.036	-0.016	25.083	0.070	0.070	0.000	0.000	0.000	0.000
179	A	179	TYR	0	-0.019	-0.006	27.507	0.332	0.332	0.000	0.000	0.000	0.000
180	A	180	ILE	0	0.004	0.014	22.043	0.148	0.148	0.000	0.000	0.000	0.000
181	A	181	ASN	0	-0.016	-0.018	26.390	-0.041	-0.041	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.082	-0.043	28.849	0.297	0.297	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.000	0.014	29.534	0.272	0.272	0.000	0.000	0.000	0.000
184	A	184	ALA	0	-0.012	0.005	30.297	0.222	0.222	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.025	-0.013	29.237	-0.387	-0.387	0.000	0.000	0.000	0.000
186	A	186	PHE	0	-0.035	-0.026	24.889	0.323	0.323	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.018	0.018	29.245	-0.206	-0.206	0.000	0.000	0.000	0.000
188	A	188	PRO	0	0.010	0.004	26.727	0.077	0.077	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.783	-0.876	28.804	-9.413	-9.413	0.000	0.000	0.000	0.000
190	A	190	VAL	0	0.029	-0.001	30.609	-0.245	-0.245	0.000	0.000	0.000	0.000
191	A	191	TYR	0	0.043	0.022	30.285	-0.253	-0.253	0.000	0.000	0.000	0.000
192	A	192	MET	0	-0.032	0.005	23.778	-0.104	-0.104	0.000	0.000	0.000	0.000
193	A	193	LEU	0	0.017	0.012	26.615	-0.384	-0.384	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.818	-0.890	27.684	-9.484	-9.484	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.045	0.006	25.539	-0.156	-0.156	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.750	-0.859	22.611	-12.412	-12.412	0.000	0.000	0.000	0.000
197	A	197	THR	0	-0.064	-0.047	23.501	-0.272	-0.272	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.029	-0.024	26.071	0.069	0.069	0.000	0.000	0.000	0.000
199	A	199	TRP	0	0.023	0.010	16.219	0.019	0.019	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.043	0.027	22.379	-0.183	-0.183	0.000	0.000	0.000	0.000
201	A	201	GLN	0	0.010	0.012	23.244	0.321	0.321	0.000	0.000	0.000	0.000
202	A	202	GLN	0	0.008	-0.017	25.355	0.125	0.125	0.000	0.000	0.000	0.000
203	A	203	SER	0	-0.003	-0.013	21.584	-0.087	-0.087	0.000	0.000	0.000	0.000
204	A	204	THR	0	-0.011	-0.009	23.641	-0.033	-0.033	0.000	0.000	0.000	0.000
205	A	205	GLN	0	0.012	0.001	25.779	0.334	0.334	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.012	0.007	25.835	0.343	0.343	0.000	0.000	0.000	0.000
207	A	207	GLN	0	-0.008	-0.003	21.316	-0.029	-0.029	0.000	0.000	0.000	0.000
208	A	208	HIS	0	-0.040	-0.023	26.156	0.333	0.333	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.047	-0.016	29.548	0.397	0.397	0.000	0.000	0.000	0.000
210	A	210	THR	0	0.000	-0.007	31.875	0.024	0.024	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.927	-0.962	35.129	-8.156	-8.156	0.000	0.000	0.000	0.000
212	A	212	GLY	0	-0.030	-0.014	32.589	0.077	0.077	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.060	-0.037	33.670	-0.075	-0.075	0.000	0.000	0.000	0.000
214	A	214	PHE	0	-0.007	-0.013	29.734	-0.204	-0.204	0.000	0.000	0.000	0.000
215	A	215	ASN	0	0.018	0.010	33.844	0.134	0.134	0.000	0.000	0.000	0.000
216	A	216	ASN	0	-0.059	-0.040	33.518	0.073	0.073	0.000	0.000	0.000	0.000
217	A	217	PRO	0	0.006	0.001	33.789	-0.243	-0.243	0.000	0.000	0.000	0.000
218	A	218	ILE	0	-0.003	0.014	29.504	0.045	0.045	0.000	0.000	0.000	0.000
219	A	219	ALA	0	-0.030	-0.007	33.824	0.034	0.034	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.011	0.002	30.186	-0.195	-0.195	0.000	0.000	0.000	0.000
221	A	221	ALA	0	-0.003	-0.010	34.072	0.255	0.255	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.004	-0.022	34.293	-0.282	-0.282	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.000	-0.001	36.039	0.192	0.192	0.000	0.000	0.000	0.000
224	A	224	PRO	0	-0.047	-0.019	37.533	0.087	0.087	0.000	0.000	0.000	0.000
225	A	225	GLY	0	0.012	0.008	40.358	0.175	0.175	0.000	0.000	0.000	0.000
226	A	226	VAL	0	-0.026	0.000	40.570	0.149	0.149	0.000	0.000	0.000	0.000
227	A	227	ILE	0	0.007	-0.005	38.082	-0.181	-0.181	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.010	0.003	34.382	0.172	0.172	0.000	0.000	0.000	0.000
229	A	229	THR	0	-0.021	-0.026	36.410	-0.028	-0.028	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.032	0.002	30.278	0.062	0.062	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.042	-0.051	34.445	0.077	0.077	0.000	0.000	0.000	0.000
232	A	232	ASN	0	0.030	0.014	34.494	-0.075	-0.075	0.000	0.000	0.000	0.000
233	A	233	ILE	0	0.081	0.049	28.934	-0.112	-0.112	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.913	0.944	30.693	8.094	8.094	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.812	-0.880	33.165	-8.679	-8.679	0.000	0.000	0.000	0.000
236	A	236	VAL	0	-0.004	-0.012	27.558	-0.075	-0.075	0.000	0.000	0.000	0.000
237	A	237	ILE	0	-0.031	0.003	27.316	-0.349	-0.349	0.000	0.000	0.000	0.000
238	A	238	ALA	0	0.009	0.013	27.350	-0.243	-0.243	0.000	0.000	0.000	0.000
239	A	239	SER	0	-0.043	-0.024	26.639	-0.299	-0.299	0.000	0.000	0.000	0.000
240	A	240	LEU	0	0.025	0.008	22.491	-0.411	-0.411	0.000	0.000	0.000	0.000
241	A	241	ALA	0	-0.015	-0.008	20.184	0.136	0.136	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.039	-0.011	15.105	-0.371	-0.371	0.000	0.000	0.000	0.000
243	A	243	MET	0	-0.051	0.003	19.144	0.537	0.537	0.000	0.000	0.000	0.000
244	A	244	LEU	0	0.023	0.019	16.174	-0.955	-0.955	0.000	0.000	0.000	0.000
245	A	245	PHE	0	0.010	0.002	16.624	0.664	0.664	0.000	0.000	0.000	0.000
246	A	246	VAL	0	-0.062	-0.044	18.351	-0.060	-0.060	0.000	0.000	0.000	0.000
247	A	247	CYS	0	-0.071	-0.031	21.444	0.617	0.617	0.000	0.000	0.000	0.000
248	A	248	GLY	-1	-0.885	-0.936	20.863	-14.182	-14.182	0.000	0.000	0.000	0.000

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