FMO DATABASE

FMODB ID: 5G6GZ

Calculation Name: 1JSD-A-Xray549

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | phosphate ion

Ligand 3-letter code: NAG | PO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1JSD

Chain ID: A

ChEMBL ID:

UniProt ID: Q91CD4

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	313
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4174409.786554
FMO2-HF: Nuclear repulsion	4049645.344353
FMO2-HF: Total energy	-124764.442201
FMO2-MP2: Total energy	-125125.207521

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:ASP)

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

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.
0.82	3.061	-0.02	-1.106	-1.115	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.046 / q_NPA : -0.022

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].
3	A	3	ILE	0	0.065	0.045	3.862	1.597	3.838	-0.020	-1.106	-1.115
4	A	4	CYS	0	-0.066	-0.047	6.716	-0.840	-0.840	0.000	0.000	0.000
5	A	5	ILE	0	0.055	0.035	10.182	0.470	0.470	0.000	0.000	0.000
6	A	6	GLY	0	0.008	0.001	13.771	-0.160	-0.160	0.000	0.000	0.000
7	A	7	TYR	0	-0.020	-0.003	16.410	0.080	0.080	0.000	0.000	0.000
8	A	8	GLN	0	-0.013	-0.009	19.690	-0.009	-0.009	0.000	0.000	0.000
9	A	9	SER	0	0.018	-0.007	21.793	-0.011	-0.011	0.000	0.000	0.000
10	A	10	THR	0	-0.005	-0.020	23.679	0.048	0.048	0.000	0.000	0.000
11	A	11	ASN	0	0.008	0.013	26.612	-0.050	-0.050	0.000	0.000	0.000
12	A	12	SER	0	-0.051	-0.022	29.536	0.031	0.031	0.000	0.000	0.000
13	A	13	THR	0	0.022	-0.004	31.757	-0.025	-0.025	0.000	0.000	0.000
14	A	14	GLU	-1	-0.854	-0.898	34.268	-0.141	-0.141	0.000	0.000	0.000
15	A	15	THR	0	-0.026	-0.011	34.458	-0.024	-0.024	0.000	0.000	0.000
16	A	16	VAL	0	-0.033	-0.015	35.616	0.020	0.020	0.000	0.000	0.000
17	A	17	ASP	-1	-0.834	-0.904	38.071	-0.245	-0.245	0.000	0.000	0.000
18	A	18	THR	0	-0.057	-0.047	36.610	-0.002	-0.002	0.000	0.000	0.000
19	A	19	LEU	0	-0.020	-0.020	40.046	0.004	0.004	0.000	0.000	0.000
20	A	20	THR	0	-0.040	-0.022	38.034	-0.007	-0.007	0.000	0.000	0.000
21	A	21	GLU	-1	-0.787	-0.837	34.005	-0.444	-0.444	0.000	0.000	0.000
22	A	22	THR	0	0.020	0.006	38.392	0.009	0.009	0.000	0.000	0.000
23	A	23	ASN	0	-0.032	-0.020	38.301	0.000	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.013	0.016	33.004	-0.014	-0.014	0.000	0.000	0.000
25	A	25	PRO	0	0.036	0.013	30.975	0.022	0.022	0.000	0.000	0.000
26	A	26	VAL	0	0.004	0.004	30.738	-0.033	-0.033	0.000	0.000	0.000
27	A	27	THR	0	-0.045	-0.024	25.964	0.015	0.015	0.000	0.000	0.000
28	A	28	HIS	0	0.051	0.024	27.203	0.014	0.014	0.000	0.000	0.000
29	A	29	ALA	0	0.033	0.029	32.201	-0.023	-0.023	0.000	0.000	0.000
30	A	30	LYS	1	0.934	0.974	35.772	0.096	0.096	0.000	0.000	0.000
31	A	31	GLU	-1	-0.709	-0.812	39.087	-0.131	-0.131	0.000	0.000	0.000
32	A	32	LEU	0	-0.031	-0.030	42.155	0.013	0.013	0.000	0.000	0.000
33	A	33	LEU	0	-0.055	-0.018	45.196	0.006	0.006	0.000	0.000	0.000
34	A	34	HIS	0	0.009	0.005	48.263	0.000	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.032	-0.003	49.824	0.001	0.001	0.000	0.000	0.000
36	A	36	SER	0	-0.021	0.002	51.705	0.003	0.003	0.000	0.000	0.000
37	A	37	HIS	0	-0.002	-0.010	53.913	0.004	0.004	0.000	0.000	0.000
38	A	38	ASN	0	0.041	-0.003	57.332	-0.003	-0.003	0.000	0.000	0.000
39	A	39	GLY	0	0.010	0.023	59.622	0.003	0.003	0.000	0.000	0.000
40	A	40	MET	0	-0.031	-0.018	62.464	0.003	0.003	0.000	0.000	0.000
41	A	41	LEU	0	-0.014	0.009	64.456	-0.002	-0.002	0.000	0.000	0.000
42	A	42	CYS	0	-0.042	0.000	62.895	0.005	0.005	0.000	0.000	0.000
43	A	43	ALA	0	0.067	0.041	66.111	-0.003	-0.003	0.000	0.000	0.000
44	A	44	THR	0	0.003	0.000	63.908	-0.002	-0.002	0.000	0.000	0.000
45	A	45	ASN	0	-0.012	-0.021	62.470	0.001	0.001	0.000	0.000	0.000
46	A	46	LEU	0	0.017	0.020	64.481	0.002	0.002	0.000	0.000	0.000
47	A	47	GLY	0	0.078	0.048	67.557	0.001	0.001	0.000	0.000	0.000
48	A	48	HIS	0	0.036	0.016	68.763	-0.004	-0.004	0.000	0.000	0.000
49	A	49	PRO	0	0.007	0.021	69.716	-0.001	-0.001	0.000	0.000	0.000
50	A	50	LEU	0	0.003	0.007	72.415	0.003	0.003	0.000	0.000	0.000
51	A	51	ILE	0	-0.045	-0.035	72.334	-0.003	-0.003	0.000	0.000	0.000
52	A	52	LEU	0	-0.023	-0.003	76.286	0.002	0.002	0.000	0.000	0.000
53	A	53	ASP	-1	-0.837	-0.926	78.951	-0.014	-0.014	0.000	0.000	0.000
54	A	54	THR	0	0.027	0.018	80.062	-0.001	-0.001	0.000	0.000	0.000
55	A	55	CYS	0	-0.094	-0.039	83.280	-0.001	-0.001	0.000	0.000	0.000
56	A	56	THR	0	0.012	-0.004	82.617	0.000	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.005	-0.003	78.444	0.001	0.001	0.000	0.000	0.000
58	A	58	GLU	-1	-0.758	-0.858	83.018	-0.026	-0.026	0.000	0.000	0.000
59	A	59	GLY	0	0.022	0.019	86.437	0.001	0.001	0.000	0.000	0.000
60	A	60	LEU	0	-0.043	-0.003	82.808	0.002	0.002	0.000	0.000	0.000
61	A	61	ILE	0	-0.018	-0.003	84.055	0.001	0.001	0.000	0.000	0.000
62	A	62	TYR	0	0.021	-0.025	87.884	0.001	0.001	0.000	0.000	0.000
63	A	63	GLY	0	0.033	0.027	90.084	0.001	0.001	0.000	0.000	0.000
64	A	64	ASN	0	0.030	-0.012	90.238	0.002	0.002	0.000	0.000	0.000
65	A	65	PRO	0	0.002	0.000	91.701	0.001	0.001	0.000	0.000	0.000
66	A	66	SER	0	-0.008	0.007	90.716	0.001	0.001	0.000	0.000	0.000
67	A	68	ASP	-1	-0.720	-0.842	88.337	-0.008	-0.008	0.000	0.000	0.000
68	A	69	LEU	0	0.000	0.002	85.295	0.001	0.001	0.000	0.000	0.000
69	A	70	LEU	0	-0.007	0.007	82.829	0.001	0.001	0.000	0.000	0.000
70	A	71	LEU	0	-0.023	0.002	86.095	-0.001	-0.001	0.000	0.000	0.000
71	A	72	GLY	0	-0.009	-0.005	87.271	0.000	0.000	0.000	0.000	0.000
72	A	73	GLY	0	-0.013	0.015	84.762	0.001	0.001	0.000	0.000	0.000
73	A	74	ARG	1	0.841	0.907	79.653	0.007	0.007	0.000	0.000	0.000
74	A	75	GLU	-1	-0.902	-0.963	76.014	-0.003	-0.003	0.000	0.000	0.000
75	A	76	TRP	0	-0.086	-0.031	73.781	0.002	0.002	0.000	0.000	0.000
76	A	77	SER	0	-0.005	-0.016	68.722	-0.002	-0.002	0.000	0.000	0.000
77	A	78	TYR	0	-0.054	-0.061	67.647	-0.004	-0.004	0.000	0.000	0.000
78	A	79	ILE	0	0.065	0.040	71.807	0.003	0.003	0.000	0.000	0.000
79	A	80	VAL	0	-0.026	-0.013	71.819	-0.003	-0.003	0.000	0.000	0.000
80	A	81	GLU	-1	-0.748	-0.842	74.576	-0.028	-0.028	0.000	0.000	0.000
81	A	82	ARG	1	0.852	0.907	72.251	0.019	0.019	0.000	0.000	0.000
82	A	83	PRO	0	-0.003	-0.004	75.899	0.000	0.000	0.000	0.000	0.000
83	A	84	SER	0	-0.036	-0.032	78.844	-0.001	-0.001	0.000	0.000	0.000
84	A	85	ALA	0	-0.045	-0.013	80.859	0.002	0.002	0.000	0.000	0.000
85	A	86	VAL	0	0.030	0.012	82.618	-0.001	-0.001	0.000	0.000	0.000
86	A	87	ASN	0	-0.027	-0.014	86.149	-0.001	-0.001	0.000	0.000	0.000
87	A	88	GLY	0	0.043	0.014	87.643	0.001	0.001	0.000	0.000	0.000
88	A	89	MET	0	-0.053	-0.026	88.509	0.001	0.001	0.000	0.000	0.000
89	A	90	CYS	0	-0.073	-0.016	91.941	-0.001	-0.001	0.000	0.000	0.000
90	A	91	TYR	0	0.064	0.027	94.496	0.000	0.000	0.000	0.000	0.000
91	A	92	PRO	0	-0.017	0.011	96.195	-0.001	-0.001	0.000	0.000	0.000
92	A	93	GLY	0	0.047	0.005	95.224	0.001	0.001	0.000	0.000	0.000
93	A	94	ASN	0	-0.037	-0.013	90.819	0.000	0.000	0.000	0.000	0.000
94	A	95	VAL	0	0.015	0.014	88.789	0.001	0.001	0.000	0.000	0.000
95	A	96	GLU	-1	-0.767	-0.852	89.873	-0.031	-0.031	0.000	0.000	0.000
96	A	97	ASN	0	-0.002	-0.010	86.916	-0.001	-0.001	0.000	0.000	0.000
97	A	98	LEU	0	0.032	0.022	84.625	0.001	0.001	0.000	0.000	0.000
98	A	99	GLU	-1	-0.895	-0.959	81.155	-0.037	-0.037	0.000	0.000	0.000
99	A	100	GLU	-1	-0.899	-0.950	80.995	-0.038	-0.038	0.000	0.000	0.000
100	A	101	LEU	0	-0.039	-0.004	82.390	0.001	0.001	0.000	0.000	0.000
101	A	102	ARG	1	0.764	0.824	79.003	0.032	0.032	0.000	0.000	0.000
102	A	103	SER	0	0.006	0.033	77.947	0.001	0.001	0.000	0.000	0.000
103	A	104	LEU	0	0.010	0.011	78.133	0.001	0.001	0.000	0.000	0.000
104	A	105	PHE	0	-0.010	-0.019	79.771	0.001	0.001	0.000	0.000	0.000
105	A	106	SER	0	-0.037	-0.051	75.730	0.001	0.001	0.000	0.000	0.000
106	A	107	SER	0	-0.007	-0.012	74.751	-0.001	-0.001	0.000	0.000	0.000
107	A	108	ALA	0	-0.020	0.006	75.115	0.001	0.001	0.000	0.000	0.000
108	A	109	SER	0	-0.051	-0.027	74.403	0.000	0.000	0.000	0.000	0.000
109	A	110	SER	0	0.038	0.014	76.034	0.003	0.003	0.000	0.000	0.000
110	A	111	TYR	0	-0.047	-0.049	79.422	-0.002	-0.002	0.000	0.000	0.000
111	A	112	GLN	0	0.039	0.026	83.231	0.001	0.001	0.000	0.000	0.000
112	A	113	ARG	1	0.888	0.958	86.338	0.008	0.008	0.000	0.000	0.000
113	A	114	ILE	0	-0.007	-0.007	89.789	0.001	0.001	0.000	0.000	0.000
114	A	115	GLN	0	0.014	0.008	92.757	-0.001	-0.001	0.000	0.000	0.000
115	A	116	ILE	0	-0.046	-0.015	94.176	0.000	0.000	0.000	0.000	0.000
116	A	117	PHE	0	0.014	-0.012	97.906	0.000	0.000	0.000	0.000	0.000
117	A	118	PRO	0	0.000	0.013	101.497	0.000	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.762	-0.867	103.268	-0.008	-0.008	0.000	0.000	0.000
119	A	120	THR	0	-0.026	-0.026	105.583	-0.001	-0.001	0.000	0.000	0.000
120	A	121	ILE	0	-0.020	0.005	105.385	0.000	0.000	0.000	0.000	0.000
121	A	122	TRP	0	-0.025	0.000	103.292	-0.001	-0.001	0.000	0.000	0.000
122	A	123	ASN	0	-0.043	-0.025	109.676	0.001	0.001	0.000	0.000	0.000
123	A	124	VAL	0	-0.030	-0.015	109.808	0.000	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.030	-0.005	110.476	0.001	0.001	0.000	0.000	0.000
125	A	126	TYR	0	0.042	0.009	105.408	-0.001	-0.001	0.000	0.000	0.000
126	A	127	SER	0	-0.028	-0.013	105.019	-0.001	-0.001	0.000	0.000	0.000
127	A	128	GLY	0	0.024	0.028	106.183	0.000	0.000	0.000	0.000	0.000
128	A	129	THR	0	-0.039	-0.023	102.797	0.000	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.001	-0.016	101.071	-0.001	-0.001	0.000	0.000	0.000
130	A	131	SER	0	0.030	0.004	101.014	0.000	0.000	0.000	0.000	0.000
131	A	132	ALA	0	-0.058	-0.016	98.188	0.000	0.000	0.000	0.000	0.000
132	A	134	SER	0	0.045	0.012	95.531	0.001	0.001	0.000	0.000	0.000
133	A	135	ASP	-1	-0.838	-0.899	98.174	-0.011	-0.011	0.000	0.000	0.000
134	A	136	SER	0	0.007	0.015	98.623	0.001	0.001	0.000	0.000	0.000
135	A	137	PHE	0	0.024	-0.017	99.213	-0.001	-0.001	0.000	0.000	0.000
136	A	138	TYR	0	-0.025	-0.027	93.135	0.001	0.001	0.000	0.000	0.000
137	A	139	ARG	1	0.764	0.848	93.305	0.009	0.009	0.000	0.000	0.000
138	A	140	SER	0	-0.021	-0.011	91.506	0.001	0.001	0.000	0.000	0.000
139	A	141	MET	0	-0.044	0.000	94.695	-0.001	-0.001	0.000	0.000	0.000
140	A	142	ARG	1	0.814	0.884	98.094	0.009	0.009	0.000	0.000	0.000
141	A	143	TRP	0	-0.003	-0.008	101.860	-0.001	-0.001	0.000	0.000	0.000
142	A	144	LEU	0	-0.023	-0.002	104.090	0.001	0.001	0.000	0.000	0.000
143	A	145	THR	0	-0.023	-0.017	107.156	-0.001	-0.001	0.000	0.000	0.000
144	A	146	GLN	0	-0.003	-0.018	110.341	0.001	0.001	0.000	0.000	0.000
145	A	147	LYS	1	0.961	0.984	113.412	0.008	0.008	0.000	0.000	0.000
146	A	148	ASN	0	-0.014	-0.009	115.998	0.000	0.000	0.000	0.000	0.000
147	A	149	ASN	0	0.001	0.001	118.899	-0.001	-0.001	0.000	0.000	0.000
148	A	150	ALA	0	0.007	0.009	118.663	-0.001	-0.001	0.000	0.000	0.000
149	A	151	TYR	0	0.040	0.025	108.818	0.000	0.000	0.000	0.000	0.000
150	A	152	PRO	0	0.028	0.013	115.118	-0.001	-0.001	0.000	0.000	0.000
151	A	153	ILE	0	-0.016	-0.004	112.092	-0.001	-0.001	0.000	0.000	0.000
152	A	154	GLN	0	0.010	0.004	109.027	0.001	0.001	0.000	0.000	0.000
153	A	155	ASP	-1	-0.783	-0.870	108.202	-0.015	-0.015	0.000	0.000	0.000
154	A	156	ALA	0	0.029	0.035	104.916	0.001	0.001	0.000	0.000	0.000
155	A	157	GLN	0	-0.010	-0.019	103.183	-0.001	-0.001	0.000	0.000	0.000
156	A	158	TYR	0	0.023	0.013	94.373	0.001	0.001	0.000	0.000	0.000
157	A	159	THR	0	0.005	-0.003	97.684	-0.001	-0.001	0.000	0.000	0.000
158	A	160	ASN	0	-0.045	-0.035	90.489	0.003	0.003	0.000	0.000	0.000
159	A	161	ASN	0	-0.008	-0.007	94.011	0.000	0.000	0.000	0.000	0.000
160	A	162	ARG	1	0.899	0.951	87.962	0.007	0.007	0.000	0.000	0.000
161	A	163	GLY	0	0.007	0.008	88.648	0.001	0.001	0.000	0.000	0.000
162	A	164	LYS	1	0.918	0.946	81.475	0.008	0.008	0.000	0.000	0.000
163	A	165	SER	0	0.034	0.014	86.001	0.001	0.001	0.000	0.000	0.000
164	A	166	ILE	0	-0.036	-0.005	87.341	0.001	0.001	0.000	0.000	0.000
165	A	167	LEU	0	-0.004	0.016	85.691	-0.001	-0.001	0.000	0.000	0.000
166	A	168	PHE	0	0.011	-0.012	89.022	0.001	0.001	0.000	0.000	0.000
167	A	169	MET	0	0.012	0.015	90.859	-0.002	-0.002	0.000	0.000	0.000
168	A	170	TRP	0	-0.047	-0.028	93.955	0.001	0.001	0.000	0.000	0.000
169	A	171	GLY	0	0.084	0.022	96.292	-0.001	-0.001	0.000	0.000	0.000
170	A	172	ILE	0	-0.052	-0.012	98.745	0.001	0.001	0.000	0.000	0.000
171	A	173	ASN	0	0.020	0.023	101.439	0.000	0.000	0.000	0.000	0.000
172	A	174	HIS	0	0.012	0.001	101.373	0.001	0.001	0.000	0.000	0.000
173	A	175	PRO	0	-0.006	-0.005	105.055	0.000	0.000	0.000	0.000	0.000
174	A	176	PRO	0	0.022	0.011	107.080	-0.001	-0.001	0.000	0.000	0.000
175	A	177	THR	0	0.033	-0.012	108.427	-0.001	-0.001	0.000	0.000	0.000
176	A	178	ASP	-1	-0.813	-0.915	112.210	-0.020	-0.020	0.000	0.000	0.000
177	A	179	THR	0	0.009	0.025	114.812	0.001	0.001	0.000	0.000	0.000
178	A	180	VAL	0	0.006	0.006	109.576	0.001	0.001	0.000	0.000	0.000
179	A	181	GLN	0	-0.015	-0.001	110.425	0.000	0.000	0.000	0.000	0.000
180	A	182	THR	0	-0.034	-0.041	112.629	0.001	0.001	0.000	0.000	0.000
181	A	183	ASN	0	-0.043	-0.004	114.668	0.001	0.001	0.000	0.000	0.000
182	A	184	LEU	0	0.039	0.027	108.641	0.001	0.001	0.000	0.000	0.000
183	A	185	TYR	0	0.016	-0.013	107.056	0.001	0.001	0.000	0.000	0.000
184	A	186	THR	0	-0.029	-0.011	113.338	0.000	0.000	0.000	0.000	0.000
185	A	187	ARG	1	0.798	0.899	114.470	0.015	0.015	0.000	0.000	0.000
186	A	188	THR	0	0.055	0.015	114.409	0.000	0.000	0.000	0.000	0.000
187	A	189	ASP	-1	-0.852	-0.899	113.098	-0.021	-0.021	0.000	0.000	0.000
188	A	190	THR	0	-0.032	-0.036	109.836	0.001	0.001	0.000	0.000	0.000
189	A	191	THR	0	-0.008	-0.017	108.407	-0.001	-0.001	0.000	0.000	0.000
190	A	192	THR	0	0.013	0.016	103.712	0.001	0.001	0.000	0.000	0.000
191	A	193	SER	0	-0.047	-0.019	103.554	-0.001	-0.001	0.000	0.000	0.000
192	A	194	VAL	0	-0.008	-0.002	98.074	0.001	0.001	0.000	0.000	0.000
193	A	195	THR	0	-0.036	-0.020	99.818	-0.001	-0.001	0.000	0.000	0.000
194	A	196	THR	0	0.045	0.010	95.105	0.001	0.001	0.000	0.000	0.000
195	A	197	GLU	-1	-0.795	-0.894	96.596	-0.018	-0.018	0.000	0.000	0.000
196	A	198	ASP	-1	-0.810	-0.870	92.095	-0.024	-0.024	0.000	0.000	0.000
197	A	199	ILE	0	-0.068	-0.029	93.935	-0.001	-0.001	0.000	0.000	0.000
198	A	200	ASN	0	0.030	-0.001	96.825	0.002	0.002	0.000	0.000	0.000
199	A	201	ARG	1	0.820	0.896	93.759	0.027	0.027	0.000	0.000	0.000
200	A	202	THR	0	0.001	-0.014	100.228	0.001	0.001	0.000	0.000	0.000
201	A	203	PHE	0	0.022	0.005	98.176	-0.001	-0.001	0.000	0.000	0.000
202	A	204	LYS	1	0.855	0.916	104.033	0.023	0.023	0.000	0.000	0.000
203	A	205	PRO	0	-0.012	0.015	105.308	-0.001	-0.001	0.000	0.000	0.000
204	A	206	VAL	0	0.011	-0.002	105.194	-0.001	-0.001	0.000	0.000	0.000
205	A	207	ILE	0	0.026	0.020	106.469	0.000	0.000	0.000	0.000	0.000
206	A	208	GLY	0	0.037	0.025	108.350	-0.001	-0.001	0.000	0.000	0.000
207	A	209	PRO	0	-0.052	-0.014	106.398	0.000	0.000	0.000	0.000	0.000
208	A	210	ARG	1	0.857	0.919	100.922	0.024	0.024	0.000	0.000	0.000
209	A	211	PRO	0	0.039	0.006	99.205	0.001	0.001	0.000	0.000	0.000
210	A	212	LEU	0	0.004	0.017	100.446	0.000	0.000	0.000	0.000	0.000
211	A	213	VAL	0	0.011	0.006	95.174	-0.001	-0.001	0.000	0.000	0.000
212	A	214	ASN	0	-0.023	-0.024	94.243	0.000	0.000	0.000	0.000	0.000
213	A	215	GLY	0	0.046	0.030	97.735	0.001	0.001	0.000	0.000	0.000
214	A	216	LEU	0	-0.038	-0.016	100.911	0.001	0.001	0.000	0.000	0.000
215	A	217	HIS	0	0.018	-0.011	101.711	-0.001	-0.001	0.000	0.000	0.000
216	A	218	GLY	0	0.011	0.025	104.007	-0.001	-0.001	0.000	0.000	0.000
217	A	219	ARG	1	0.843	0.901	97.967	0.025	0.025	0.000	0.000	0.000
218	A	220	ILE	0	-0.019	-0.004	98.182	0.001	0.001	0.000	0.000	0.000
219	A	221	ASP	-1	-0.832	-0.882	96.996	-0.027	-0.027	0.000	0.000	0.000
220	A	222	TYR	0	0.006	-0.013	93.372	0.002	0.002	0.000	0.000	0.000
221	A	223	TYR	0	-0.008	-0.004	93.489	-0.002	-0.002	0.000	0.000	0.000
222	A	224	TRP	0	-0.018	-0.010	85.726	0.002	0.002	0.000	0.000	0.000
223	A	225	SER	0	-0.004	0.003	90.648	-0.001	-0.001	0.000	0.000	0.000
224	A	226	VAL	0	0.020	0.000	86.396	0.001	0.001	0.000	0.000	0.000
225	A	227	LEU	0	-0.019	0.014	89.751	-0.001	-0.001	0.000	0.000	0.000
226	A	228	LYS	1	0.907	0.938	87.861	0.026	0.026	0.000	0.000	0.000
227	A	229	PRO	0	-0.014	-0.021	87.806	0.001	0.001	0.000	0.000	0.000
228	A	230	GLY	0	0.005	0.005	91.029	-0.001	-0.001	0.000	0.000	0.000
229	A	231	GLN	0	-0.037	-0.010	92.788	0.000	0.000	0.000	0.000	0.000
230	A	232	THR	0	-0.016	-0.025	95.680	0.001	0.001	0.000	0.000	0.000
231	A	233	LEU	0	-0.033	0.004	96.632	-0.001	-0.001	0.000	0.000	0.000
232	A	234	ARG	1	0.849	0.890	98.949	0.016	0.016	0.000	0.000	0.000
233	A	235	VAL	0	-0.015	0.007	101.059	-0.001	-0.001	0.000	0.000	0.000
234	A	236	ARG	1	0.904	0.935	103.733	0.017	0.017	0.000	0.000	0.000
235	A	237	SER	0	0.004	-0.003	106.690	-0.001	-0.001	0.000	0.000	0.000
236	A	238	ASN	0	0.015	0.014	108.712	0.001	0.001	0.000	0.000	0.000
237	A	239	GLY	0	0.070	0.031	109.762	0.000	0.000	0.000	0.000	0.000
238	A	240	ASN	0	-0.022	-0.018	106.183	0.000	0.000	0.000	0.000	0.000
239	A	241	LEU	0	-0.019	0.015	101.969	-0.001	-0.001	0.000	0.000	0.000
240	A	242	ILE	0	-0.013	-0.002	99.453	0.001	0.001	0.000	0.000	0.000
241	A	243	ALA	0	0.048	0.019	100.226	-0.001	-0.001	0.000	0.000	0.000
242	A	244	PRO	0	0.039	0.016	97.075	0.001	0.001	0.000	0.000	0.000
243	A	245	TRP	0	-0.048	-0.013	97.329	0.001	0.001	0.000	0.000	0.000
244	A	246	TYR	0	-0.019	-0.028	93.342	0.001	0.001	0.000	0.000	0.000
245	A	247	GLY	0	0.027	0.020	92.007	-0.001	-0.001	0.000	0.000	0.000
246	A	248	HIS	0	-0.024	-0.035	86.459	0.002	0.002	0.000	0.000	0.000
247	A	249	ILE	0	-0.008	0.000	85.123	-0.001	-0.001	0.000	0.000	0.000
248	A	250	LEU	0	0.036	0.023	81.764	0.001	0.001	0.000	0.000	0.000
249	A	251	SER	0	-0.038	-0.033	80.064	0.001	0.001	0.000	0.000	0.000
250	A	252	GLY	0	0.039	0.043	76.214	0.001	0.001	0.000	0.000	0.000
251	A	253	GLU	-1	-0.925	-0.950	72.649	-0.028	-0.028	0.000	0.000	0.000
252	A	254	SER	0	-0.013	-0.015	71.466	0.001	0.001	0.000	0.000	0.000
253	A	255	HIS	0	-0.033	-0.027	65.238	-0.004	-0.004	0.000	0.000	0.000
254	A	256	GLY	0	0.014	0.025	69.344	-0.004	-0.004	0.000	0.000	0.000
255	A	257	ARG	1	0.799	0.903	65.098	0.040	0.040	0.000	0.000	0.000
256	A	258	ILE	0	0.029	0.014	71.566	0.003	0.003	0.000	0.000	0.000
257	A	259	LEU	0	-0.064	-0.031	68.147	-0.003	-0.003	0.000	0.000	0.000
258	A	260	LYS	1	0.945	0.977	72.118	0.040	0.040	0.000	0.000	0.000
259	A	261	THR	0	0.013	0.008	69.580	-0.002	-0.002	0.000	0.000	0.000
260	A	262	ASP	-1	-0.850	-0.926	71.805	-0.029	-0.029	0.000	0.000	0.000
261	A	263	LEU	0	-0.048	0.000	65.430	0.003	0.003	0.000	0.000	0.000
262	A	264	ASN	0	0.058	0.028	67.284	0.003	0.003	0.000	0.000	0.000
263	A	265	SER	0	0.031	0.020	68.296	-0.002	-0.002	0.000	0.000	0.000
264	A	266	GLY	0	0.017	-0.001	66.749	0.002	0.002	0.000	0.000	0.000
265	A	267	ASN	0	-0.033	-0.014	67.812	-0.002	-0.002	0.000	0.000	0.000
266	A	269	VAL	0	0.008	0.004	62.348	-0.002	-0.002	0.000	0.000	0.000
267	A	270	VAL	0	-0.064	-0.017	59.776	0.001	0.001	0.000	0.000	0.000
268	A	271	GLN	0	0.004	0.000	53.583	-0.004	-0.004	0.000	0.000	0.000
269	A	272	CYS	0	-0.075	-0.016	57.122	-0.001	-0.001	0.000	0.000	0.000
270	A	273	GLN	0	0.024	0.000	59.809	0.004	0.004	0.000	0.000	0.000
271	A	274	THR	0	-0.036	-0.044	60.354	-0.005	-0.005	0.000	0.000	0.000
272	A	275	GLU	-1	-0.754	-0.866	63.478	-0.048	-0.048	0.000	0.000	0.000
273	A	276	ARG	1	0.878	0.934	58.438	0.060	0.060	0.000	0.000	0.000
274	A	277	GLY	0	0.042	0.025	62.001	0.002	0.002	0.000	0.000	0.000
275	A	278	GLY	0	0.013	0.033	60.990	-0.004	-0.004	0.000	0.000	0.000
276	A	279	LEU	0	-0.037	-0.034	54.608	0.000	0.000	0.000	0.000	0.000
277	A	280	ASN	0	0.051	0.022	54.319	-0.001	-0.001	0.000	0.000	0.000
278	A	281	THR	0	-0.031	-0.036	50.130	-0.002	-0.002	0.000	0.000	0.000
279	A	282	THR	0	0.009	0.007	46.652	0.001	0.001	0.000	0.000	0.000
280	A	283	LEU	0	-0.035	-0.001	44.991	-0.004	-0.004	0.000	0.000	0.000
281	A	284	PRO	0	0.028	0.015	46.323	0.004	0.004	0.000	0.000	0.000
282	A	285	PHE	0	-0.009	-0.012	46.642	-0.001	-0.001	0.000	0.000	0.000
283	A	286	HIS	0	0.028	0.015	50.865	0.004	0.004	0.000	0.000	0.000
284	A	287	ASN	0	-0.013	-0.006	52.802	0.002	0.002	0.000	0.000	0.000
285	A	288	VAL	0	0.005	0.015	55.002	0.000	0.000	0.000	0.000	0.000
286	A	289	SER	0	-0.022	-0.049	57.730	-0.001	-0.001	0.000	0.000	0.000
287	A	290	LYS	1	0.937	0.975	60.052	0.073	0.073	0.000	0.000	0.000
288	A	291	TYR	0	0.004	-0.009	61.617	-0.001	-0.001	0.000	0.000	0.000
289	A	292	ALA	0	-0.013	-0.002	60.464	0.004	0.004	0.000	0.000	0.000
290	A	293	PHE	0	-0.006	-0.002	62.432	-0.002	-0.002	0.000	0.000	0.000
291	A	294	GLY	0	0.058	0.032	62.251	0.003	0.003	0.000	0.000	0.000
292	A	295	ASN	0	-0.025	-0.016	55.540	-0.005	-0.005	0.000	0.000	0.000
293	A	297	PRO	0	0.040	0.030	52.274	-0.002	-0.002	0.000	0.000	0.000
294	A	298	LYS	1	0.931	0.966	52.532	0.090	0.090	0.000	0.000	0.000
295	A	299	TYR	0	-0.015	0.002	54.001	-0.004	-0.004	0.000	0.000	0.000
296	A	300	VAL	0	0.024	-0.007	51.332	-0.004	-0.004	0.000	0.000	0.000
297	A	301	GLY	0	0.001	0.021	54.172	0.003	0.003	0.000	0.000	0.000
298	A	302	VAL	0	0.003	-0.005	49.848	-0.005	-0.005	0.000	0.000	0.000
299	A	303	LYS	1	0.948	0.956	49.454	0.112	0.112	0.000	0.000	0.000
300	A	304	SER	0	-0.026	-0.039	44.453	0.002	0.002	0.000	0.000	0.000
301	A	305	LEU	0	-0.048	-0.034	45.199	-0.004	-0.004	0.000	0.000	0.000
302	A	306	LYS	1	0.848	0.920	39.126	0.147	0.147	0.000	0.000	0.000
303	A	307	LEU	0	0.017	0.018	38.098	-0.014	-0.014	0.000	0.000	0.000
304	A	308	ALA	0	0.042	0.018	33.752	0.009	0.009	0.000	0.000	0.000
305	A	309	VAL	0	-0.056	-0.034	32.383	0.012	0.012	0.000	0.000	0.000
306	A	310	GLY	0	-0.016	0.002	29.401	0.000	0.000	0.000	0.000	0.000
307	A	311	LEU	0	-0.012	-0.002	23.878	-0.011	-0.011	0.000	0.000	0.000
308	A	312	ARG	1	0.831	0.869	27.937	0.498	0.498	0.000	0.000	0.000
309	A	313	ASN	0	-0.041	-0.036	26.823	-0.060	-0.060	0.000	0.000	0.000
310	A	314	VAL	0	0.018	0.001	24.018	-0.003	-0.003	0.000	0.000	0.000
311	A	315	PRO	0	-0.005	0.034	23.860	-0.011	-0.011	0.000	0.000	0.000
312	A	316	ALA	0	-0.002	-0.021	19.305	-0.057	-0.057	0.000	0.000	0.000
313	A	317	ARG	0	0.039	0.036	21.139	-0.226	-0.226	0.000	0.000	0.000

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