FMO DATABASE

FMODB ID: 2RMVR

Calculation Name: 4J0L-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | sulfate ion | 1,2-ethanediol

Ligand 3-letter code: NAG | SO4 | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4J0L

Chain ID: A

ChEMBL ID:

UniProt ID: Q9FRV0

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	-3001854.214774
FMO2-HF: Nuclear repulsion	2910071.249261
FMO2-HF: Total energy	-91782.965513
FMO2-MP2: Total energy	-92049.717417

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:SER)

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

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.
69.533	77.718	5.1	-5.736	-7.547	-0.052

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.867 / q_NPA : 0.916

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	SER	0	0.051	0.022	3.312	-2.203	-0.749	0.004	-0.593	-0.864	-0.001
4	A	4	SER	0	-0.024	-0.002	2.071	-15.141	-12.869	3.800	-2.839	-3.232	-0.038
5	A	5	ILE	0	-0.102	-0.035	3.748	7.353	7.718	0.002	-0.067	-0.301	0.000
38	A	38	ALA	0	0.017	-0.002	4.672	0.113	0.145	-0.001	-0.003	-0.028	0.000
42	A	42	PRO	0	0.065	0.027	4.635	-3.182	-3.101	-0.001	-0.005	-0.075	0.000
43	A	43	GLY	0	0.012	0.012	3.526	-9.325	-8.709	0.004	-0.235	-0.386	-0.001
44	A	44	PHE	0	-0.013	-0.012	5.233	0.547	0.654	-0.001	-0.018	-0.087	0.000
45	A	45	GLY	0	0.008	0.000	3.054	-11.718	-10.265	0.103	-0.713	-0.842	-0.007
46	A	46	ALA	0	-0.060	-0.046	2.198	-10.561	-8.921	1.189	-1.233	-1.596	-0.005
47	A	47	THR	0	-0.022	-0.005	4.019	5.954	6.034	0.002	-0.026	-0.056	0.000
53	A	53	ARG	1	0.857	0.937	4.317	40.277	40.362	-0.001	-0.004	-0.080	0.000
6	A	6	ILE	0	-0.007	0.006	6.233	6.435	6.435	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.060	0.026	7.867	-2.258	-2.258	0.000	0.000	0.000	0.000
8	A	8	HIS	0	0.013	-0.002	9.841	1.077	1.077	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.055	0.029	12.383	1.322	1.322	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.017	0.022	11.123	-0.675	-0.675	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.021	0.005	11.972	0.824	0.824	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.748	-0.868	14.008	-17.570	-17.570	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.944	0.984	17.085	17.150	17.150	0.000	0.000	0.000	0.000
14	A	14	MET	0	-0.069	-0.014	13.183	0.702	0.702	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.008	0.007	15.725	1.155	1.155	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.003	0.013	19.287	0.228	0.228	0.000	0.000	0.000	0.000
17	A	17	HIS	1	0.814	0.878	22.010	12.283	12.283	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.785	0.881	17.379	18.021	18.021	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.006	-0.010	20.851	0.323	0.323	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.778	-0.891	24.640	-10.508	-10.508	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.026	-0.024	28.065	-0.056	-0.056	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.016	-0.004	31.147	0.169	0.169	0.000	0.000	0.000	0.000
23	A	23	CYS	0	-0.043	0.029	21.104	0.257	0.257	0.000	0.000	0.000	0.000
24	A	24	GLN	0	0.035	0.003	28.464	-0.211	-0.211	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.079	-0.029	23.059	0.023	0.023	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.919	0.975	23.673	10.897	10.897	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.003	-0.005	22.579	0.283	0.283	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.065	-0.016	20.585	-0.358	-0.358	0.000	0.000	0.000	0.000
29	A	29	TYR	0	0.006	-0.017	17.382	-0.880	-0.880	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.060	0.025	15.765	-0.366	-0.366	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.004	-0.023	7.850	-1.430	-1.430	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.854	-0.936	10.759	-25.758	-25.758	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.006	0.005	11.286	-1.359	-1.359	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.001	-0.001	9.355	-1.280	-1.280	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.014	-0.006	5.699	-3.118	-3.118	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.011	-0.006	7.086	-2.396	-2.396	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.021	-0.017	9.760	0.931	0.931	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.050	-0.022	5.442	-7.716	-7.716	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.027	-0.004	6.394	1.836	1.836	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.018	-0.005	7.348	2.905	2.905	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.027	0.013	7.768	0.939	0.939	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.054	0.030	9.302	-2.496	-2.496	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.067	0.013	8.130	-1.797	-1.797	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.810	-0.908	9.284	-22.485	-22.485	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.052	-0.023	10.941	0.430	0.430	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.913	0.955	7.968	22.339	22.339	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.928	0.972	9.913	20.382	20.382	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.751	-0.870	7.506	-30.501	-30.501	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.002	-0.003	6.549	0.693	0.693	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.038	0.015	9.395	1.571	1.571	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.001	-0.009	13.033	1.616	1.616	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.023	0.010	11.159	1.064	1.064	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.023	0.033	11.405	1.416	1.416	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.027	0.030	14.452	1.298	1.298	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.001	-0.004	16.942	1.396	1.396	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.015	-0.028	15.608	0.689	0.689	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.020	0.008	17.985	0.681	0.681	0.000	0.000	0.000	0.000
66	A	66	HIS	0	-0.034	-0.032	20.073	0.852	0.852	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.015	-0.012	20.815	0.831	0.831	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.051	-0.029	20.858	0.269	0.269	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.029	0.020	23.512	0.038	0.038	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.026	-0.022	25.415	0.427	0.427	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.048	-0.010	27.635	0.282	0.282	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.036	0.004	28.789	0.287	0.287	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.011	-0.017	31.461	-0.203	-0.203	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.000	0.002	33.048	-0.137	-0.137	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.006	0.019	30.417	0.159	0.159	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.037	0.008	30.198	-0.115	-0.115	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.852	-0.906	26.197	-12.208	-12.208	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.022	0.023	26.789	-0.405	-0.405	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.003	-0.004	27.307	-0.336	-0.336	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.021	0.000	23.291	-0.267	-0.267	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.032	0.026	22.439	-0.868	-0.868	0.000	0.000	0.000	0.000
82	A	82	TRP	0	-0.022	-0.028	23.759	-0.198	-0.198	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.051	0.025	21.118	0.289	0.289	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.068	-0.064	15.231	-0.599	-0.599	0.000	0.000	0.000	0.000
85	A	86	PHE	0	-0.001	-0.006	24.397	0.571	0.571	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.898	0.939	23.073	12.051	12.051	0.000	0.000	0.000	0.000
87	A	88	GLN	0	-0.033	-0.009	24.196	-0.023	-0.023	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.718	-0.822	27.172	-10.206	-10.206	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.925	0.959	29.195	10.142	10.142	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.012	0.010	32.099	0.115	0.115	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.017	-0.001	31.898	0.174	0.174	0.000	0.000	0.000	0.000
92	A	93	ALA	0	0.047	0.033	33.756	0.169	0.169	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.017	0.017	34.947	0.252	0.252	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.833	-0.924	34.623	-8.630	-8.630	0.000	0.000	0.000	0.000
95	A	96	TYR	0	-0.094	-0.069	31.043	-0.220	-0.220	0.000	0.000	0.000	0.000
96	A	97	CYS	0	-0.001	-0.014	31.861	-0.566	-0.566	0.000	0.000	0.000	0.000
97	A	98	THR	0	0.032	0.007	32.651	0.256	0.256	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.001	-0.003	33.840	-0.235	-0.235	0.000	0.000	0.000	0.000
99	A	100	SER	0	0.015	-0.002	32.258	0.023	0.023	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.035	0.012	34.771	-0.037	-0.037	0.000	0.000	0.000	0.000
101	A	102	GLN	0	-0.022	0.005	29.782	-0.087	-0.087	0.000	0.000	0.000	0.000
102	A	103	TRP	0	-0.012	-0.002	25.053	-0.437	-0.437	0.000	0.000	0.000	0.000
103	A	104	PRO	0	0.039	0.034	30.712	0.094	0.094	0.000	0.000	0.000	0.000
104	A	106	ALA	0	0.019	0.016	33.089	0.239	0.239	0.000	0.000	0.000	0.000
105	A	107	PRO	0	0.024	-0.006	34.767	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	108	GLY	0	0.023	0.021	37.165	-0.060	-0.060	0.000	0.000	0.000	0.000
107	A	109	LYS	1	0.820	0.932	31.821	9.484	9.484	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.879	0.943	32.747	9.015	9.015	0.000	0.000	0.000	0.000
109	A	111	TYR	0	-0.049	-0.044	28.170	-0.215	-0.215	0.000	0.000	0.000	0.000
110	A	112	TYR	0	0.009	-0.008	28.781	-0.055	-0.055	0.000	0.000	0.000	0.000
111	A	113	GLY	0	0.040	0.021	25.796	-0.329	-0.329	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.770	0.865	23.870	11.348	11.348	0.000	0.000	0.000	0.000
113	A	115	GLY	0	0.049	0.029	20.183	-0.450	-0.450	0.000	0.000	0.000	0.000
114	A	116	PRO	0	-0.027	-0.005	15.968	0.508	0.508	0.000	0.000	0.000	0.000
115	A	117	ILE	0	0.012	0.001	17.040	0.046	0.046	0.000	0.000	0.000	0.000
116	A	118	GLN	0	-0.023	0.002	19.333	1.099	1.099	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.019	0.007	19.831	0.353	0.353	0.000	0.000	0.000	0.000
118	A	120	SER	0	0.029	0.000	22.647	0.500	0.500	0.000	0.000	0.000	0.000
119	A	121	HIS	0	0.056	0.026	25.901	-0.479	-0.479	0.000	0.000	0.000	0.000
120	A	122	ASN	0	0.004	0.002	26.979	-0.506	-0.506	0.000	0.000	0.000	0.000
121	A	123	TYR	0	0.008	-0.007	26.473	-0.168	-0.168	0.000	0.000	0.000	0.000
122	A	124	ASN	0	-0.011	-0.009	22.566	-0.708	-0.708	0.000	0.000	0.000	0.000
123	A	125	TYR	0	-0.035	-0.028	22.749	-0.595	-0.595	0.000	0.000	0.000	0.000
124	A	126	GLY	0	0.007	0.008	23.661	-0.272	-0.272	0.000	0.000	0.000	0.000
125	A	127	PRO	0	-0.049	-0.015	21.661	-0.235	-0.235	0.000	0.000	0.000	0.000
126	A	128	ALA	0	0.038	0.021	19.014	-0.607	-0.607	0.000	0.000	0.000	0.000
127	A	129	GLY	0	0.020	0.000	19.076	-0.636	-0.636	0.000	0.000	0.000	0.000
128	A	130	ARG	1	0.923	0.956	20.893	11.552	11.552	0.000	0.000	0.000	0.000
129	A	131	ALA	0	-0.038	-0.009	16.638	-0.132	-0.132	0.000	0.000	0.000	0.000
130	A	132	ILE	0	-0.048	-0.027	15.196	-0.961	-0.961	0.000	0.000	0.000	0.000
131	A	133	GLY	0	-0.004	0.020	17.203	-0.203	-0.203	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.012	-0.014	20.013	0.481	0.481	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.780	-0.870	22.512	-10.609	-10.609	0.000	0.000	0.000	0.000
134	A	136	LEU	0	-0.011	-0.012	20.707	0.248	0.248	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.001	0.013	25.313	0.099	0.099	0.000	0.000	0.000	0.000
136	A	138	ARG	1	0.915	0.942	28.638	9.933	9.933	0.000	0.000	0.000	0.000
137	A	139	ASN	0	-0.028	-0.014	26.807	0.499	0.499	0.000	0.000	0.000	0.000
138	A	140	PRO	0	0.050	0.028	25.870	-0.513	-0.513	0.000	0.000	0.000	0.000
139	A	141	ASP	-1	-0.806	-0.915	25.463	-10.779	-10.779	0.000	0.000	0.000	0.000
140	A	142	LEU	0	0.021	0.030	22.879	-0.243	-0.243	0.000	0.000	0.000	0.000
141	A	143	VAL	0	-0.006	0.007	20.277	-0.520	-0.520	0.000	0.000	0.000	0.000
142	A	144	ALA	0	0.014	0.021	21.546	-0.514	-0.514	0.000	0.000	0.000	0.000
143	A	145	THR	0	-0.061	-0.052	23.593	0.188	0.188	0.000	0.000	0.000	0.000
144	A	146	ASP	-1	-0.762	-0.871	18.485	-16.296	-16.296	0.000	0.000	0.000	0.000
145	A	147	PRO	0	0.033	0.005	17.300	-0.414	-0.414	0.000	0.000	0.000	0.000
146	A	148	THR	0	0.008	0.000	13.113	-1.461	-1.461	0.000	0.000	0.000	0.000
147	A	149	VAL	0	-0.020	-0.005	14.839	-0.944	-0.944	0.000	0.000	0.000	0.000
148	A	150	SER	0	-0.001	-0.009	17.251	-0.117	-0.117	0.000	0.000	0.000	0.000
149	A	151	PHE	0	-0.008	-0.013	12.152	-0.333	-0.333	0.000	0.000	0.000	0.000
150	A	152	LYS	1	0.945	0.985	11.891	20.505	20.505	0.000	0.000	0.000	0.000
151	A	153	THR	0	-0.016	-0.013	13.607	0.029	0.029	0.000	0.000	0.000	0.000
152	A	154	ALA	0	0.002	-0.002	14.801	0.343	0.343	0.000	0.000	0.000	0.000
153	A	155	LEU	0	-0.003	-0.006	8.581	-0.082	-0.082	0.000	0.000	0.000	0.000
154	A	156	TRP	0	0.036	0.017	12.398	-0.168	-0.168	0.000	0.000	0.000	0.000
155	A	157	PHE	0	-0.009	0.004	14.734	0.207	0.207	0.000	0.000	0.000	0.000
156	A	158	TRP	0	-0.023	-0.014	10.391	1.099	1.099	0.000	0.000	0.000	0.000
157	A	159	MET	0	-0.039	-0.022	8.377	-0.572	-0.572	0.000	0.000	0.000	0.000
158	A	160	THR	0	-0.049	-0.023	12.788	0.220	0.220	0.000	0.000	0.000	0.000
159	A	161	ALA	0	-0.043	-0.016	16.374	0.280	0.280	0.000	0.000	0.000	0.000
160	A	162	GLN	0	-0.042	-0.032	19.269	0.677	0.677	0.000	0.000	0.000	0.000
161	A	163	ALA	0	0.009	0.027	22.847	0.255	0.255	0.000	0.000	0.000	0.000
162	A	164	PRO	0	0.035	0.009	25.276	0.248	0.248	0.000	0.000	0.000	0.000
163	A	165	LYS	1	0.875	0.944	22.186	12.053	12.053	0.000	0.000	0.000	0.000
164	A	166	PRO	0	-0.001	0.004	18.878	-0.254	-0.254	0.000	0.000	0.000	0.000
165	A	167	SER	0	0.044	0.016	14.466	0.057	0.057	0.000	0.000	0.000	0.000
166	A	168	SER	0	0.038	0.005	14.789	0.291	0.291	0.000	0.000	0.000	0.000
167	A	169	HIS	1	0.827	0.902	7.587	28.374	28.374	0.000	0.000	0.000	0.000
168	A	170	ALA	0	0.021	0.024	12.442	-0.654	-0.654	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.001	0.006	14.809	0.432	0.432	0.000	0.000	0.000	0.000
170	A	172	ILE	0	-0.006	0.023	11.809	0.149	0.149	0.000	0.000	0.000	0.000
171	A	173	THR	0	-0.085	-0.059	9.561	-0.227	-0.227	0.000	0.000	0.000	0.000
172	A	174	GLY	0	-0.010	-0.001	12.766	-0.092	-0.092	0.000	0.000	0.000	0.000
173	A	175	LYS	1	0.880	0.936	12.839	20.261	20.261	0.000	0.000	0.000	0.000
174	A	176	TRP	0	0.017	0.013	16.791	0.398	0.398	0.000	0.000	0.000	0.000
175	A	177	SER	0	0.018	0.007	19.515	0.242	0.242	0.000	0.000	0.000	0.000
176	A	178	PRO	0	-0.022	-0.002	23.206	0.199	0.199	0.000	0.000	0.000	0.000
177	A	179	SER	0	0.018	-0.020	25.846	0.484	0.484	0.000	0.000	0.000	0.000
178	A	180	GLY	0	0.001	-0.014	28.650	0.078	0.078	0.000	0.000	0.000	0.000
179	A	181	ALA	0	0.054	0.024	31.165	0.170	0.170	0.000	0.000	0.000	0.000
180	A	182	ASP	-1	-0.776	-0.853	26.939	-11.148	-11.148	0.000	0.000	0.000	0.000
181	A	183	ARG	1	0.911	0.954	29.286	9.892	9.892	0.000	0.000	0.000	0.000
182	A	184	ALA	0	0.018	0.017	31.164	0.119	0.119	0.000	0.000	0.000	0.000
183	A	185	ALA	0	-0.027	0.003	30.616	0.186	0.186	0.000	0.000	0.000	0.000
184	A	186	GLY	0	0.058	0.029	31.241	-0.075	-0.075	0.000	0.000	0.000	0.000
185	A	187	ARG	1	0.749	0.871	26.129	10.361	10.361	0.000	0.000	0.000	0.000
186	A	188	ALA	0	0.038	0.021	25.955	-0.144	-0.144	0.000	0.000	0.000	0.000
187	A	189	PRO	0	-0.017	-0.027	20.535	-0.227	-0.227	0.000	0.000	0.000	0.000
188	A	190	GLY	0	0.052	0.039	20.176	0.200	0.200	0.000	0.000	0.000	0.000
189	A	191	PHE	0	-0.028	-0.012	17.491	-0.324	-0.324	0.000	0.000	0.000	0.000
190	A	192	GLY	0	0.034	0.025	20.016	-0.033	-0.033	0.000	0.000	0.000	0.000
191	A	193	VAL	0	-0.020	-0.007	21.163	0.226	0.226	0.000	0.000	0.000	0.000
192	A	194	ILE	0	-0.002	-0.002	16.030	-0.097	-0.097	0.000	0.000	0.000	0.000
193	A	195	THR	0	0.046	0.020	20.177	-0.249	-0.249	0.000	0.000	0.000	0.000
194	A	196	ASN	0	-0.028	-0.040	22.900	0.412	0.412	0.000	0.000	0.000	0.000
195	A	197	ILE	0	-0.013	-0.005	19.295	0.340	0.340	0.000	0.000	0.000	0.000
196	A	198	ILE	0	-0.037	-0.008	18.390	0.083	0.083	0.000	0.000	0.000	0.000
197	A	199	ASN	0	-0.009	-0.029	22.432	0.437	0.437	0.000	0.000	0.000	0.000
198	A	200	GLY	0	0.047	0.020	26.148	0.389	0.389	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.002	0.003	27.912	0.264	0.264	0.000	0.000	0.000	0.000
200	A	202	LEU	0	0.007	0.009	30.198	0.350	0.350	0.000	0.000	0.000	0.000
201	A	203	GLU	-1	-0.845	-0.891	26.933	-11.453	-11.453	0.000	0.000	0.000	0.000
202	A	204	CYS	0	-0.100	-0.036	26.352	-0.227	-0.227	0.000	0.000	0.000	0.000
203	A	205	GLY	0	0.019	0.013	30.484	0.275	0.275	0.000	0.000	0.000	0.000
204	A	206	HIS	1	0.831	0.912	32.979	9.534	9.534	0.000	0.000	0.000	0.000
205	A	207	GLY	0	0.050	0.034	35.176	0.198	0.198	0.000	0.000	0.000	0.000
206	A	208	GLN	0	0.000	-0.008	32.854	-0.142	-0.142	0.000	0.000	0.000	0.000
207	A	209	ASP	-1	-0.723	-0.835	30.822	-9.729	-9.729	0.000	0.000	0.000	0.000
208	A	210	SER	0	0.033	0.005	30.907	-0.288	-0.288	0.000	0.000	0.000	0.000
209	A	211	ARG	1	0.841	0.904	27.769	9.722	9.722	0.000	0.000	0.000	0.000
210	A	212	VAL	0	0.032	0.013	26.086	-0.542	-0.542	0.000	0.000	0.000	0.000
211	A	213	ALA	0	-0.009	-0.001	25.847	-0.409	-0.409	0.000	0.000	0.000	0.000
212	A	214	ASP	-1	-0.800	-0.894	25.938	-12.594	-12.594	0.000	0.000	0.000	0.000
213	A	215	ARG	1	0.753	0.842	21.945	12.358	12.358	0.000	0.000	0.000	0.000
214	A	216	ILE	0	-0.019	-0.012	21.467	-0.794	-0.794	0.000	0.000	0.000	0.000
215	A	217	GLY	0	0.001	0.006	22.801	-0.347	-0.347	0.000	0.000	0.000	0.000
216	A	218	PHE	0	-0.017	-0.007	19.890	-0.483	-0.483	0.000	0.000	0.000	0.000
217	A	219	TYR	0	-0.038	-0.040	15.344	-1.200	-1.200	0.000	0.000	0.000	0.000
218	A	220	LYS	1	0.941	0.982	18.537	11.624	11.624	0.000	0.000	0.000	0.000
219	A	221	ARG	1	0.898	0.951	19.894	14.248	14.248	0.000	0.000	0.000	0.000
220	A	222	TYR	0	-0.054	-0.057	15.568	-0.421	-0.421	0.000	0.000	0.000	0.000
221	A	223	CYS	0	-0.049	-0.023	15.455	-1.634	-1.634	0.000	0.000	0.000	0.000
222	A	224	ASP	-1	-0.822	-0.898	16.463	-15.250	-15.250	0.000	0.000	0.000	0.000
223	A	225	ILE	0	-0.096	-0.043	14.871	-0.109	-0.109	0.000	0.000	0.000	0.000
224	A	226	LEU	0	-0.049	-0.028	10.157	-1.020	-1.020	0.000	0.000	0.000	0.000
225	A	227	GLY	0	0.028	0.031	13.448	-0.768	-0.768	0.000	0.000	0.000	0.000
226	A	228	VAL	0	-0.064	-0.030	13.624	-0.897	-0.897	0.000	0.000	0.000	0.000
227	A	229	GLY	0	0.061	0.037	15.929	0.801	0.801	0.000	0.000	0.000	0.000
228	A	230	TYR	0	-0.051	-0.068	17.569	-0.414	-0.414	0.000	0.000	0.000	0.000
229	A	231	GLY	0	0.020	0.022	18.893	-0.646	-0.646	0.000	0.000	0.000	0.000
230	A	232	ASP	-1	-0.866	-0.933	20.669	-12.252	-12.252	0.000	0.000	0.000	0.000
231	A	233	ASN	0	-0.057	-0.052	22.547	-0.042	-0.042	0.000	0.000	0.000	0.000
232	A	234	LEU	0	0.010	0.001	21.564	-0.346	-0.346	0.000	0.000	0.000	0.000
233	A	235	ASP	-1	-0.818	-0.902	23.984	-10.943	-10.943	0.000	0.000	0.000	0.000
234	A	237	TYR	0	0.023	0.017	28.151	0.216	0.216	0.000	0.000	0.000	0.000
235	A	238	ASN	0	0.006	-0.007	31.552	0.395	0.395	0.000	0.000	0.000	0.000
236	A	239	GLN	0	-0.019	0.005	25.304	0.023	0.023	0.000	0.000	0.000	0.000
237	A	240	ARG	1	0.877	0.933	30.907	8.924	8.924	0.000	0.000	0.000	0.000
238	A	241	PRO	0	0.032	0.028	29.663	-0.402	-0.402	0.000	0.000	0.000	0.000
239	A	242	PHE	0	-0.056	-0.051	23.859	0.048	0.048	0.000	0.000	0.000	0.000
240	A	243	ALA	-1	-0.909	-0.929	28.883	-9.402	-9.402	0.000	0.000	0.000	0.000

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