FMO DATABASE

FMODB ID: G7ZZ1

Calculation Name: 1HAG-E-Xray547

Preferred Name:

Target Type:

Ligand Name: o-sulfo-l-tyrosine | 2-acetamido-2-deoxy-beta-d-glucopyranose

Ligand 3-letter code: TYS | NAG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1HAG

Chain ID: E

ChEMBL ID:

UniProt ID: P28505

Base Structure: X-ray

Registration Date: 2025-10-06

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	291
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4609055.149868
FMO2-HF: Nuclear repulsion	4489181.139038
FMO2-HF: Total energy	-119874.01083
FMO2-MP2: Total energy	-120219.354489

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(E:1:THR)

Summations of interaction energy for fragment #1(E:1:THR)

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.
8.495	12.728	1.814	-2.547	-3.499	-0.012

Interaction energy analysis for fragmet #1(E:1:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.835 / 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	E	1	GLY	0	0.076	0.057	3.802	4.367	6.061	-0.030	-0.670	-0.993	-0.002
4	E	1	SER	0	-0.011	-0.010	2.522	-5.681	-3.591	1.838	-1.758	-2.169	-0.010
5	E	1	GLY	0	-0.030	-0.015	3.903	-0.236	0.163	0.007	-0.085	-0.321	0.000
6	E	1	GLU	-1	-0.873	-0.960	4.361	-39.705	-39.655	-0.001	-0.034	-0.016	0.000
7	E	1	ALA	0	0.021	0.015	5.436	3.304	3.304	0.000	0.000	0.000	0.000
8	E	1	ASP	-1	-0.788	-0.889	7.100	-18.428	-18.428	0.000	0.000	0.000	0.000
9	E	1	CYS	0	-0.089	-0.002	9.398	0.685	0.685	0.000	0.000	0.000	0.000
10	E	2	GLY	0	0.035	0.014	11.241	0.752	0.752	0.000	0.000	0.000	0.000
11	E	3	LEU	0	-0.007	0.006	14.076	1.287	1.287	0.000	0.000	0.000	0.000
12	E	4	ARG	1	0.742	0.820	15.911	12.412	12.412	0.000	0.000	0.000	0.000
13	E	5	PRO	0	-0.022	-0.010	16.773	0.457	0.457	0.000	0.000	0.000	0.000
14	E	6	LEU	0	-0.006	-0.009	19.155	0.447	0.447	0.000	0.000	0.000	0.000
15	E	7	PHE	0	0.003	0.010	21.727	0.481	0.481	0.000	0.000	0.000	0.000
16	E	8	GLU	-1	-0.659	-0.786	19.134	-13.526	-13.526	0.000	0.000	0.000	0.000
17	E	9	LYS	1	0.784	0.891	13.550	19.058	19.058	0.000	0.000	0.000	0.000
18	E	10	LYS	1	0.874	0.952	19.874	11.831	11.831	0.000	0.000	0.000	0.000
19	E	11	SER	0	-0.025	-0.005	23.186	0.484	0.484	0.000	0.000	0.000	0.000
20	E	12	LEU	0	-0.038	-0.007	24.793	0.533	0.533	0.000	0.000	0.000	0.000
21	E	13	GLU	-1	-0.829	-0.892	25.129	-10.483	-10.483	0.000	0.000	0.000	0.000
22	E	14	ASP	-1	-0.726	-0.827	26.128	-10.880	-10.880	0.000	0.000	0.000	0.000
23	E	14	LYS	1	0.943	0.944	28.366	8.646	8.646	0.000	0.000	0.000	0.000
24	E	14	THR	0	-0.030	-0.013	29.774	0.304	0.304	0.000	0.000	0.000	0.000
25	E	14	GLU	-1	-0.752	-0.869	25.591	-11.682	-11.682	0.000	0.000	0.000	0.000
26	E	14	ARG	1	0.727	0.845	28.439	9.645	9.645	0.000	0.000	0.000	0.000
27	E	14	GLU	-1	-0.767	-0.863	30.908	-8.960	-8.960	0.000	0.000	0.000	0.000
28	E	14	LEU	0	-0.068	-0.030	24.980	-0.037	-0.037	0.000	0.000	0.000	0.000
29	E	14	LEU	0	-0.069	-0.025	25.817	-0.238	-0.238	0.000	0.000	0.000	0.000
30	E	14	GLU	-1	-0.868	-0.912	29.264	-8.563	-8.563	0.000	0.000	0.000	0.000
31	E	14	SER	0	-0.105	-0.065	30.762	-0.265	-0.265	0.000	0.000	0.000	0.000
32	E	14	TYR	0	0.017	0.009	32.528	-0.018	-0.018	0.000	0.000	0.000	0.000
33	E	14	ILE	0	0.002	0.004	33.906	-0.252	-0.252	0.000	0.000	0.000	0.000
34	E	14	ASP	-1	-0.912	-0.953	36.348	-7.779	-7.779	0.000	0.000	0.000	0.000
35	E	14	GLY	0	0.016	-0.006	40.084	0.144	0.144	0.000	0.000	0.000	0.000
36	E	15	ARG	1	0.876	0.954	35.726	8.207	8.207	0.000	0.000	0.000	0.000
37	E	16	ILE	0	0.031	0.025	37.227	-0.181	-0.181	0.000	0.000	0.000	0.000
38	E	17	VAL	0	-0.068	-0.008	33.403	0.181	0.181	0.000	0.000	0.000	0.000
39	E	18	GLU	-1	-0.844	-0.923	36.567	-8.018	-8.018	0.000	0.000	0.000	0.000
40	E	19	GLY	0	0.018	0.011	34.331	-0.238	-0.238	0.000	0.000	0.000	0.000
41	E	20	SER	0	-0.038	-0.008	33.262	0.237	0.237	0.000	0.000	0.000	0.000
42	E	21	ASP	-1	-0.811	-0.905	32.971	-9.170	-9.170	0.000	0.000	0.000	0.000
43	E	22	ALA	0	-0.033	-0.023	27.653	-0.024	-0.024	0.000	0.000	0.000	0.000
44	E	23	GLU	-1	-0.797	-0.906	27.898	-9.977	-9.977	0.000	0.000	0.000	0.000
45	E	24	ILE	0	0.018	-0.008	26.085	-0.434	-0.434	0.000	0.000	0.000	0.000
46	E	25	GLY	0	0.042	0.011	22.731	-0.068	-0.068	0.000	0.000	0.000	0.000
47	E	26	MET	0	-0.077	0.008	22.204	-0.499	-0.499	0.000	0.000	0.000	0.000
48	E	27	SER	0	0.005	-0.016	21.360	-0.420	-0.420	0.000	0.000	0.000	0.000
49	E	28	PRO	0	-0.006	0.013	17.520	0.010	0.010	0.000	0.000	0.000	0.000
50	E	29	TRP	0	0.047	0.020	15.948	-0.954	-0.954	0.000	0.000	0.000	0.000
51	E	30	GLN	0	0.007	0.012	17.420	-0.223	-0.223	0.000	0.000	0.000	0.000
52	E	31	VAL	0	-0.046	-0.027	18.114	-0.190	-0.190	0.000	0.000	0.000	0.000
53	E	32	MET	0	-0.033	0.008	21.244	0.560	0.560	0.000	0.000	0.000	0.000
54	E	33	LEU	0	-0.019	-0.005	22.067	-0.491	-0.491	0.000	0.000	0.000	0.000
55	E	34	PHE	0	0.016	-0.016	25.188	0.536	0.536	0.000	0.000	0.000	0.000
56	E	35	ARG	1	0.855	0.926	27.111	9.184	9.184	0.000	0.000	0.000	0.000
57	E	36	LYS	1	0.843	0.907	25.613	12.348	12.348	0.000	0.000	0.000	0.000
58	E	36	SER	0	-0.020	-0.006	30.410	0.296	0.296	0.000	0.000	0.000	0.000
59	E	37	PRO	0	0.062	0.022	34.043	-0.043	-0.043	0.000	0.000	0.000	0.000
60	E	38	GLN	0	-0.063	-0.026	32.149	-0.222	-0.222	0.000	0.000	0.000	0.000
61	E	39	GLU	-1	-0.812	-0.883	32.339	-9.098	-9.098	0.000	0.000	0.000	0.000
62	E	40	LEU	0	-0.023	-0.015	28.612	-0.371	-0.371	0.000	0.000	0.000	0.000
63	E	41	LEU	0	0.000	-0.002	27.087	0.183	0.183	0.000	0.000	0.000	0.000
64	E	42	CYS	0	-0.091	-0.045	25.356	0.714	0.714	0.000	0.000	0.000	0.000
65	E	43	GLY	0	0.065	0.047	25.214	-0.110	-0.110	0.000	0.000	0.000	0.000
66	E	44	ALA	0	-0.031	-0.021	20.276	-0.131	-0.131	0.000	0.000	0.000	0.000
67	E	45	SER	0	-0.024	-0.037	17.504	0.267	0.267	0.000	0.000	0.000	0.000
68	E	46	LEU	0	-0.017	0.009	12.628	-0.653	-0.653	0.000	0.000	0.000	0.000
69	E	47	ILE	0	0.018	0.000	11.440	0.036	0.036	0.000	0.000	0.000	0.000
70	E	48	SER	0	-0.033	-0.020	7.031	-3.096	-3.096	0.000	0.000	0.000	0.000
71	E	49	ASP	-1	-0.750	-0.850	8.214	-34.901	-34.901	0.000	0.000	0.000	0.000
72	E	50	ARG	1	0.867	0.891	6.642	40.495	40.495	0.000	0.000	0.000	0.000
73	E	51	TRP	0	0.025	0.024	7.414	3.269	3.269	0.000	0.000	0.000	0.000
74	E	52	VAL	0	0.008	0.000	11.966	0.228	0.228	0.000	0.000	0.000	0.000
75	E	53	LEU	0	-0.034	-0.008	15.539	-0.099	-0.099	0.000	0.000	0.000	0.000
76	E	54	THR	0	0.047	0.013	17.250	0.808	0.808	0.000	0.000	0.000	0.000
77	E	55	ALA	0	0.036	0.027	21.019	-0.292	-0.292	0.000	0.000	0.000	0.000
78	E	56	ALA	0	-0.019	-0.002	23.702	0.089	0.089	0.000	0.000	0.000	0.000
79	E	57	HIS	1	0.831	0.883	24.663	11.189	11.189	0.000	0.000	0.000	0.000
80	E	59	LEU	0	-0.013	-0.007	21.945	0.148	0.148	0.000	0.000	0.000	0.000
81	E	60	LEU	0	0.031	0.015	26.514	0.318	0.318	0.000	0.000	0.000	0.000
82	E	60	TYR	0	0.006	-0.014	28.471	-0.167	-0.167	0.000	0.000	0.000	0.000
83	E	60	PRO	0	0.036	0.010	31.467	0.237	0.237	0.000	0.000	0.000	0.000
84	E	60	PRO	0	-0.042	-0.017	34.500	0.196	0.196	0.000	0.000	0.000	0.000
85	E	60	TRP	0	-0.030	-0.006	35.011	0.114	0.114	0.000	0.000	0.000	0.000
86	E	60	ASP	-1	-0.885	-0.940	36.262	-8.325	-8.325	0.000	0.000	0.000	0.000
87	E	60	LYS	1	0.877	0.971	30.115	10.078	10.078	0.000	0.000	0.000	0.000
88	E	60	ASN	0	-0.004	-0.020	29.067	-0.535	-0.535	0.000	0.000	0.000	0.000
89	E	60	PHE	0	-0.008	0.005	26.989	0.132	0.132	0.000	0.000	0.000	0.000
90	E	60	THR	0	0.013	0.003	25.014	-0.478	-0.478	0.000	0.000	0.000	0.000
91	E	61	GLU	-1	-0.776	-0.904	20.596	-14.939	-14.939	0.000	0.000	0.000	0.000
92	E	62	ASN	0	-0.034	-0.023	22.813	-0.270	-0.270	0.000	0.000	0.000	0.000
93	E	63	ASP	-1	-0.808	-0.896	25.696	-10.715	-10.715	0.000	0.000	0.000	0.000
94	E	64	LEU	0	-0.035	-0.014	23.829	0.320	0.320	0.000	0.000	0.000	0.000
95	E	65	LEU	0	-0.018	-0.015	23.374	-0.175	-0.175	0.000	0.000	0.000	0.000
96	E	66	VAL	0	0.004	0.019	18.636	0.210	0.210	0.000	0.000	0.000	0.000
97	E	67	ARG	1	0.792	0.874	22.115	11.296	11.296	0.000	0.000	0.000	0.000
98	E	68	ILE	0	0.027	0.007	16.980	0.028	0.028	0.000	0.000	0.000	0.000
99	E	69	GLY	0	0.065	0.021	20.404	0.291	0.291	0.000	0.000	0.000	0.000
100	E	70	LYS	1	0.733	0.860	21.552	11.640	11.640	0.000	0.000	0.000	0.000
101	E	71	HIS	0	-0.021	-0.018	25.176	-0.151	-0.151	0.000	0.000	0.000	0.000
102	E	72	SER	0	0.001	-0.012	27.870	0.255	0.255	0.000	0.000	0.000	0.000
103	E	73	ARG	1	0.877	0.939	29.979	8.782	8.782	0.000	0.000	0.000	0.000
104	E	74	THR	0	-0.004	-0.025	31.443	-0.181	-0.181	0.000	0.000	0.000	0.000
105	E	75	ARG	0	0.032	0.040	32.132	-0.078	-0.078	0.000	0.000	0.000	0.000
106	E	76	TYR	0	0.010	-0.002	26.830	-0.264	-0.264	0.000	0.000	0.000	0.000
107	E	77	GLU	-1	-0.754	-0.852	27.575	-10.774	-10.774	0.000	0.000	0.000	0.000
108	E	77	ARG	1	0.970	0.976	27.493	9.107	9.107	0.000	0.000	0.000	0.000
109	E	78	ASN	0	-0.050	-0.042	26.574	0.187	0.187	0.000	0.000	0.000	0.000
110	E	79	ILE	0	0.001	0.026	24.292	-0.307	-0.307	0.000	0.000	0.000	0.000
111	E	80	GLU	-1	-0.723	-0.816	22.862	-12.370	-12.370	0.000	0.000	0.000	0.000
112	E	81	LYS	1	0.891	0.930	19.022	14.448	14.448	0.000	0.000	0.000	0.000
113	E	82	ILE	0	0.007	0.021	21.330	-0.311	-0.311	0.000	0.000	0.000	0.000
114	E	83	SER	0	-0.028	-0.017	18.543	-0.555	-0.555	0.000	0.000	0.000	0.000
115	E	84	MET	0	0.003	-0.005	20.094	0.494	0.494	0.000	0.000	0.000	0.000
116	E	85	LEU	0	0.032	0.017	17.993	-1.051	-1.051	0.000	0.000	0.000	0.000
117	E	86	GLU	-1	-0.844	-0.900	13.189	-22.750	-22.750	0.000	0.000	0.000	0.000
118	E	87	LYS	1	0.924	0.970	15.272	16.322	16.322	0.000	0.000	0.000	0.000
119	E	88	ILE	0	-0.008	-0.001	16.543	-1.031	-1.031	0.000	0.000	0.000	0.000
120	E	89	TYR	0	0.009	-0.002	13.971	-0.190	-0.190	0.000	0.000	0.000	0.000
121	E	90	ILE	0	0.055	0.020	18.445	-0.159	-0.159	0.000	0.000	0.000	0.000
122	E	91	HIS	0	0.036	0.027	19.911	0.080	0.080	0.000	0.000	0.000	0.000
123	E	92	PRO	0	0.005	-0.007	20.779	0.614	0.614	0.000	0.000	0.000	0.000
124	E	93	ARG	1	0.904	0.945	23.751	11.709	11.709	0.000	0.000	0.000	0.000
125	E	94	TYR	0	0.027	0.007	24.808	0.220	0.220	0.000	0.000	0.000	0.000
126	E	95	ASN	0	-0.041	-0.026	26.490	0.339	0.339	0.000	0.000	0.000	0.000
127	E	96	TRP	0	0.055	0.009	29.764	0.365	0.365	0.000	0.000	0.000	0.000
128	E	97	ARG	1	0.904	0.961	31.749	8.819	8.819	0.000	0.000	0.000	0.000
129	E	97	GLU	-1	-0.858	-0.903	34.178	-8.498	-8.498	0.000	0.000	0.000	0.000
130	E	98	ASN	0	0.031	-0.007	32.264	-0.060	-0.060	0.000	0.000	0.000	0.000
131	E	99	LEU	0	0.054	0.043	29.350	-0.175	-0.175	0.000	0.000	0.000	0.000
132	E	100	ASP	-1	-0.753	-0.856	27.879	-11.519	-11.519	0.000	0.000	0.000	0.000
133	E	101	ARG	1	0.756	0.862	23.195	11.685	11.685	0.000	0.000	0.000	0.000
134	E	102	ASP	-1	-0.699	-0.794	24.008	-12.139	-12.139	0.000	0.000	0.000	0.000
135	E	103	ILE	0	-0.057	-0.016	17.490	-0.195	-0.195	0.000	0.000	0.000	0.000
136	E	104	ALA	0	0.003	-0.001	19.767	0.178	0.178	0.000	0.000	0.000	0.000
137	E	105	LEU	0	-0.031	-0.002	12.725	-0.400	-0.400	0.000	0.000	0.000	0.000
138	E	106	MET	0	-0.011	-0.001	15.800	1.029	1.029	0.000	0.000	0.000	0.000
139	E	107	LYS	1	0.824	0.916	10.225	25.307	25.307	0.000	0.000	0.000	0.000
140	E	108	LEU	0	-0.013	0.000	13.251	1.615	1.615	0.000	0.000	0.000	0.000
141	E	109	LYS	1	0.958	0.972	13.776	14.993	14.993	0.000	0.000	0.000	0.000
142	E	110	LYS	1	0.896	0.933	13.858	19.972	19.972	0.000	0.000	0.000	0.000
143	E	111	PRO	0	-0.020	0.007	10.237	0.751	0.751	0.000	0.000	0.000	0.000
144	E	112	VAL	0	-0.022	-0.005	12.375	1.673	1.673	0.000	0.000	0.000	0.000
145	E	113	ALA	0	-0.016	-0.008	12.865	-1.364	-1.364	0.000	0.000	0.000	0.000
146	E	114	PHE	0	0.007	-0.003	8.826	0.826	0.826	0.000	0.000	0.000	0.000
147	E	115	SER	0	-0.007	-0.016	14.473	0.628	0.628	0.000	0.000	0.000	0.000
148	E	116	ASP	-1	-0.849	-0.937	17.702	-13.982	-13.982	0.000	0.000	0.000	0.000
149	E	117	TYR	0	-0.039	-0.026	20.180	0.389	0.389	0.000	0.000	0.000	0.000
150	E	118	ILE	0	-0.056	-0.017	15.219	0.034	0.034	0.000	0.000	0.000	0.000
151	E	119	HIS	0	0.006	-0.023	11.943	-0.422	-0.422	0.000	0.000	0.000	0.000
152	E	120	PRO	0	0.020	0.024	9.691	0.893	0.893	0.000	0.000	0.000	0.000
153	E	121	VAL	0	0.006	0.010	12.724	0.530	0.530	0.000	0.000	0.000	0.000
154	E	123	LEU	0	0.039	0.010	10.536	1.576	1.576	0.000	0.000	0.000	0.000
155	E	124	PRO	0	0.007	0.011	12.737	-0.818	-0.818	0.000	0.000	0.000	0.000
156	E	125	ASP	-1	-0.854	-0.912	13.338	-18.149	-18.149	0.000	0.000	0.000	0.000
157	E	126	ARG	1	0.928	0.949	14.956	15.036	15.036	0.000	0.000	0.000	0.000
158	E	127	GLU	-1	-0.819	-0.908	17.943	-14.201	-14.201	0.000	0.000	0.000	0.000
159	E	128	THR	0	-0.004	-0.011	16.512	0.897	0.897	0.000	0.000	0.000	0.000
160	E	129	ALA	0	-0.064	-0.043	18.974	0.527	0.527	0.000	0.000	0.000	0.000
161	E	129	ALA	0	-0.055	-0.036	20.722	0.520	0.520	0.000	0.000	0.000	0.000
162	E	129	SER	0	-0.025	-0.021	22.109	0.456	0.456	0.000	0.000	0.000	0.000
163	E	129	LEU	0	0.017	0.002	20.874	0.327	0.327	0.000	0.000	0.000	0.000
164	E	130	LEU	0	-0.041	-0.018	23.066	0.277	0.277	0.000	0.000	0.000	0.000
165	E	131	GLN	0	-0.034	-0.013	25.605	0.287	0.287	0.000	0.000	0.000	0.000
166	E	132	ALA	0	0.007	-0.002	29.311	-0.028	-0.028	0.000	0.000	0.000	0.000
167	E	133	GLY	0	0.034	0.023	32.682	0.098	0.098	0.000	0.000	0.000	0.000
168	E	134	TYR	0	-0.010	-0.001	27.025	0.071	0.071	0.000	0.000	0.000	0.000
169	E	135	LYS	1	0.805	0.889	30.206	8.902	8.902	0.000	0.000	0.000	0.000
170	E	136	GLY	0	0.005	0.003	26.471	-0.408	-0.408	0.000	0.000	0.000	0.000
171	E	137	ARG	1	0.789	0.872	24.804	11.794	11.794	0.000	0.000	0.000	0.000
172	E	138	VAL	0	-0.020	0.006	25.369	-0.526	-0.526	0.000	0.000	0.000	0.000
173	E	139	THR	0	-0.005	-0.008	24.277	0.098	0.098	0.000	0.000	0.000	0.000
174	E	140	GLY	0	0.006	0.003	26.224	-0.356	-0.356	0.000	0.000	0.000	0.000
175	E	141	TRP	0	-0.049	-0.051	24.802	0.109	0.109	0.000	0.000	0.000	0.000
176	E	142	GLY	0	0.047	0.033	30.939	0.331	0.331	0.000	0.000	0.000	0.000
177	E	143	ASN	0	-0.012	-0.020	30.942	0.115	0.115	0.000	0.000	0.000	0.000
178	E	144	LEU	0	-0.013	-0.008	31.397	0.077	0.077	0.000	0.000	0.000	0.000
179	E	145	LYS	1	0.799	0.906	33.811	8.872	8.872	0.000	0.000	0.000	0.000
180	E	146	GLU	-1	-0.944	-0.972	33.888	-9.401	-9.401	0.000	0.000	0.000	0.000
181	E	147	THR	0	-0.031	-0.016	38.096	0.152	0.152	0.000	0.000	0.000	0.000
182	E	148	TRP	0	-0.004	-0.006	41.908	-0.026	-0.026	0.000	0.000	0.000	0.000
183	E	149	THR	0	-0.003	-0.019	45.031	0.123	0.123	0.000	0.000	0.000	0.000
184	E	149	ALA	0	0.008	0.026	44.633	0.116	0.116	0.000	0.000	0.000	0.000
185	E	149	ASN	0	-0.001	-0.005	46.771	-0.019	-0.019	0.000	0.000	0.000	0.000
186	E	149	VAL	0	-0.007	-0.013	41.024	0.061	0.061	0.000	0.000	0.000	0.000
187	E	149	GLY	0	0.057	0.046	43.796	-0.077	-0.077	0.000	0.000	0.000	0.000
188	E	149	LYS	1	0.883	0.925	42.708	7.248	7.248	0.000	0.000	0.000	0.000
189	E	150	GLY	0	0.048	0.022	39.694	-0.117	-0.117	0.000	0.000	0.000	0.000
190	E	151	GLN	0	-0.020	-0.007	37.140	-0.136	-0.136	0.000	0.000	0.000	0.000
191	E	152	PRO	0	0.032	0.034	33.955	0.097	0.097	0.000	0.000	0.000	0.000
192	E	153	SER	0	0.022	0.014	35.426	-0.171	-0.171	0.000	0.000	0.000	0.000
193	E	154	VAL	0	-0.006	0.001	31.484	-0.214	-0.214	0.000	0.000	0.000	0.000
194	E	155	LEU	0	-0.040	0.002	25.317	0.077	0.077	0.000	0.000	0.000	0.000
195	E	156	GLN	0	-0.003	-0.021	29.726	0.294	0.294	0.000	0.000	0.000	0.000
196	E	157	VAL	0	-0.038	-0.041	27.916	-0.562	-0.562	0.000	0.000	0.000	0.000
197	E	158	VAL	0	-0.009	0.018	29.627	0.383	0.383	0.000	0.000	0.000	0.000
198	E	159	ASN	0	0.008	-0.021	29.320	-0.798	-0.798	0.000	0.000	0.000	0.000
199	E	160	LEU	0	-0.008	-0.009	30.333	0.368	0.368	0.000	0.000	0.000	0.000
200	E	161	PRO	0	0.028	0.022	30.865	-0.336	-0.336	0.000	0.000	0.000	0.000
201	E	162	ILE	0	-0.009	-0.003	26.751	-0.047	-0.047	0.000	0.000	0.000	0.000
202	E	163	VAL	0	0.001	0.004	31.251	0.218	0.218	0.000	0.000	0.000	0.000
203	E	164	GLU	-1	-0.854	-0.942	33.120	-8.549	-8.549	0.000	0.000	0.000	0.000
204	E	165	ARG	1	0.774	0.863	30.437	10.082	10.082	0.000	0.000	0.000	0.000
205	E	166	PRO	0	-0.011	-0.016	34.559	-0.043	-0.043	0.000	0.000	0.000	0.000
206	E	167	VAL	0	0.081	0.049	38.123	0.080	0.080	0.000	0.000	0.000	0.000
207	E	168	CYS	0	-0.021	0.007	29.273	-0.055	-0.055	0.000	0.000	0.000	0.000
208	E	169	LYS	1	0.846	0.926	34.417	8.903	8.903	0.000	0.000	0.000	0.000
209	E	170	ASP	-1	-0.887	-0.943	38.332	-7.395	-7.395	0.000	0.000	0.000	0.000
210	E	171	SER	0	-0.049	-0.015	38.683	0.119	0.119	0.000	0.000	0.000	0.000
211	E	172	THR	0	-0.040	-0.043	37.118	-0.018	-0.018	0.000	0.000	0.000	0.000
212	E	173	ARG	1	0.943	0.966	40.493	7.102	7.102	0.000	0.000	0.000	0.000
213	E	174	ILE	0	-0.012	0.011	34.748	0.014	0.014	0.000	0.000	0.000	0.000
214	E	175	ARG	1	0.888	0.932	33.533	8.886	8.886	0.000	0.000	0.000	0.000
215	E	176	ILE	0	0.030	0.015	31.865	-0.318	-0.318	0.000	0.000	0.000	0.000
216	E	177	THR	0	-0.004	-0.044	28.752	0.083	0.083	0.000	0.000	0.000	0.000
217	E	178	ASP	-1	-0.842	-0.924	28.168	-10.127	-10.127	0.000	0.000	0.000	0.000
218	E	179	ASN	0	-0.106	-0.067	24.503	-0.713	-0.713	0.000	0.000	0.000	0.000
219	E	180	MET	0	0.010	0.065	25.593	-0.233	-0.233	0.000	0.000	0.000	0.000
220	E	181	PHE	0	-0.011	0.002	24.222	0.180	0.180	0.000	0.000	0.000	0.000
221	E	183	ALA	0	0.026	0.005	30.121	-0.099	-0.099	0.000	0.000	0.000	0.000
222	E	184	GLY	0	0.019	0.006	32.197	0.040	0.040	0.000	0.000	0.000	0.000
223	E	184	TYR	0	0.010	0.004	34.775	0.062	0.062	0.000	0.000	0.000	0.000
224	E	185	LYS	1	0.822	0.903	38.203	7.269	7.269	0.000	0.000	0.000	0.000
225	E	186	PRO	0	0.029	0.030	41.014	0.078	0.078	0.000	0.000	0.000	0.000
226	E	186	ASP	-1	-0.840	-0.906	43.621	-6.657	-6.657	0.000	0.000	0.000	0.000
227	E	186	GLU	-1	-0.923	-0.965	46.341	-6.239	-6.239	0.000	0.000	0.000	0.000
228	E	186	GLY	0	-0.032	-0.020	45.641	-0.015	-0.015	0.000	0.000	0.000	0.000
229	E	186	LYS	0	-0.031	0.003	41.329	-0.122	-0.122	0.000	0.000	0.000	0.000
230	E	187	ARG	1	0.796	0.884	39.764	7.455	7.455	0.000	0.000	0.000	0.000
231	E	188	GLY	0	0.090	0.038	36.183	-0.122	-0.122	0.000	0.000	0.000	0.000
232	E	189	ASP	-1	-0.830	-0.939	35.630	-8.293	-8.293	0.000	0.000	0.000	0.000
233	E	190	ALA	0	0.046	0.023	32.683	-0.291	-0.291	0.000	0.000	0.000	0.000
234	E	191	CYS	0	-0.100	-0.024	32.634	-0.338	-0.338	0.000	0.000	0.000	0.000
235	E	192	GLU	-1	-0.871	-0.932	32.824	-8.742	-8.742	0.000	0.000	0.000	0.000
236	E	193	GLY	0	-0.013	-0.005	29.567	-0.239	-0.239	0.000	0.000	0.000	0.000
237	E	194	ASP	-1	-0.835	-0.892	27.428	-10.760	-10.760	0.000	0.000	0.000	0.000
238	E	195	SER	0	0.094	0.035	28.040	-0.334	-0.334	0.000	0.000	0.000	0.000
239	E	196	GLY	0	-0.047	-0.045	24.585	-0.188	-0.188	0.000	0.000	0.000	0.000
240	E	197	GLY	0	0.005	0.010	23.181	-0.688	-0.688	0.000	0.000	0.000	0.000
241	E	198	PRO	0	-0.031	-0.016	20.400	-0.069	-0.069	0.000	0.000	0.000	0.000
242	E	199	PHE	0	0.027	0.023	22.403	0.451	0.451	0.000	0.000	0.000	0.000
243	E	200	VAL	0	-0.021	-0.030	19.905	-0.678	-0.678	0.000	0.000	0.000	0.000
244	E	201	MET	0	0.016	0.009	21.081	0.556	0.556	0.000	0.000	0.000	0.000
245	E	202	LYS	1	0.825	0.911	20.624	11.785	11.785	0.000	0.000	0.000	0.000
246	E	203	SER	0	0.025	0.008	19.120	0.696	0.696	0.000	0.000	0.000	0.000
247	E	204	PRO	0	0.038	0.016	21.107	-0.202	-0.202	0.000	0.000	0.000	0.000
248	E	204	PHE	0	-0.022	-0.010	20.254	0.142	0.142	0.000	0.000	0.000	0.000
249	E	204	ASN	0	-0.005	-0.023	15.642	0.205	0.205	0.000	0.000	0.000	0.000
250	E	205	ASN	0	0.005	-0.003	18.314	-0.270	-0.270	0.000	0.000	0.000	0.000
251	E	206	ARG	1	0.846	0.926	10.777	21.633	21.633	0.000	0.000	0.000	0.000
252	E	207	TRP	0	-0.043	-0.021	17.306	0.558	0.558	0.000	0.000	0.000	0.000
253	E	208	TYR	0	0.002	-0.001	14.071	-1.349	-1.349	0.000	0.000	0.000	0.000
254	E	209	GLN	0	0.019	0.029	16.747	0.174	0.174	0.000	0.000	0.000	0.000
255	E	210	MET	0	-0.011	-0.007	18.153	-0.859	-0.859	0.000	0.000	0.000	0.000
256	E	211	GLY	0	0.023	0.000	20.825	0.202	0.202	0.000	0.000	0.000	0.000
257	E	212	ILE	0	-0.033	-0.008	19.447	-0.504	-0.504	0.000	0.000	0.000	0.000
258	E	213	VAL	0	-0.002	0.013	23.358	0.376	0.376	0.000	0.000	0.000	0.000
259	E	214	SER	0	-0.064	-0.051	27.003	-0.005	-0.005	0.000	0.000	0.000	0.000
260	E	215	TRP	0	0.037	-0.022	28.385	0.275	0.275	0.000	0.000	0.000	0.000
261	E	216	GLY	0	0.023	0.012	32.169	-0.150	-0.150	0.000	0.000	0.000	0.000
262	E	217	GLU	-1	-0.842	-0.900	34.884	-7.866	-7.866	0.000	0.000	0.000	0.000
263	E	219	GLY	0	0.046	0.022	38.113	-0.004	-0.004	0.000	0.000	0.000	0.000
264	E	221	ASP	-1	-0.935	-0.992	40.192	-7.135	-7.135	0.000	0.000	0.000	0.000
265	E	221	ARG	1	0.896	0.933	43.807	6.911	6.911	0.000	0.000	0.000	0.000
266	E	222	ASP	-1	-0.894	-0.931	45.410	-6.738	-6.738	0.000	0.000	0.000	0.000
267	E	223	GLY	0	0.008	-0.016	43.308	-0.194	-0.194	0.000	0.000	0.000	0.000
268	E	224	LYS	1	0.826	0.911	39.921	7.674	7.674	0.000	0.000	0.000	0.000
269	E	225	TYR	0	0.018	0.017	35.201	-0.054	-0.054	0.000	0.000	0.000	0.000
270	E	226	GLY	0	0.060	0.022	32.571	0.004	0.004	0.000	0.000	0.000	0.000
271	E	227	PHE	0	-0.011	-0.017	31.080	-0.062	-0.062	0.000	0.000	0.000	0.000
272	E	228	TYR	0	0.014	0.005	25.930	-0.187	-0.187	0.000	0.000	0.000	0.000
273	E	229	THR	0	-0.029	-0.028	22.610	0.264	0.264	0.000	0.000	0.000	0.000
274	E	230	HIS	0	0.032	-0.001	22.377	-0.875	-0.875	0.000	0.000	0.000	0.000
275	E	231	VAL	0	0.028	0.015	16.792	-0.364	-0.364	0.000	0.000	0.000	0.000
276	E	232	PHE	0	-0.008	-0.002	16.535	-0.622	-0.622	0.000	0.000	0.000	0.000
277	E	233	ARG	1	0.863	0.936	18.380	11.634	11.634	0.000	0.000	0.000	0.000
278	E	234	LEU	0	-0.004	0.003	18.798	0.111	0.111	0.000	0.000	0.000	0.000
279	E	235	LYS	1	0.949	0.992	11.476	21.114	21.114	0.000	0.000	0.000	0.000
280	E	236	LYS	1	0.967	0.971	12.573	18.847	18.847	0.000	0.000	0.000	0.000
281	E	237	TRP	0	-0.041	-0.017	14.166	-0.756	-0.756	0.000	0.000	0.000	0.000
282	E	238	ILE	0	0.049	0.013	11.438	-0.757	-0.757	0.000	0.000	0.000	0.000
283	E	239	GLN	0	-0.002	0.000	9.001	0.655	0.655	0.000	0.000	0.000	0.000
284	E	240	LYS	1	0.965	0.987	9.504	16.867	16.867	0.000	0.000	0.000	0.000
285	E	241	VAL	0	-0.029	0.004	11.945	0.286	0.286	0.000	0.000	0.000	0.000
286	E	242	ILE	0	0.018	-0.004	6.411	-0.336	-0.336	0.000	0.000	0.000	0.000
287	E	243	ASP	-1	-0.950	-0.991	6.269	-38.862	-38.862	0.000	0.000	0.000	0.000
288	E	244	GLN	0	-0.123	-0.060	7.443	1.002	1.002	0.000	0.000	0.000	0.000
289	E	245	PHE	0	-0.067	-0.024	9.772	2.304	2.304	0.000	0.000	0.000	0.000
290	E	246	GLY	0	-0.070	-0.058	9.467	-3.354	-3.354	0.000	0.000	0.000	0.000
291	E	247	GLU	-2	-1.868	-1.913	11.678	-36.631	-36.631	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:1:THR)