FMO DATABASE

FMODB ID: 6ZR9Z

Calculation Name: 1J1Q-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose

Ligand 3-letter code: NAG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1J1Q

Chain ID: A

ChEMBL ID:

UniProt ID: P23339

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	259
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3539269.574766
FMO2-HF: Nuclear repulsion	3436676.893422
FMO2-HF: Total energy	-102592.681343
FMO2-MP2: Total energy	-102891.477138

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:ILE)

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

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.
37.195	45.12	8.093	-5.144	-10.872	-0.051

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.833 / q_NPA : 0.918

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	THR	0	-0.007	0.008	3.839	0.343	1.739	-0.004	-0.610	-0.783	-0.001
4	A	4	ILE	0	0.008	0.011	4.784	3.365	3.516	-0.001	-0.005	-0.144	0.000
26	A	26	GLU	-1	-0.799	-0.897	2.403	-72.601	-67.817	2.633	-3.255	-4.161	-0.041
27	A	27	ALA	0	-0.039	-0.012	3.925	-2.267	-1.975	0.003	-0.066	-0.229	0.000
47	A	47	ILE	0	0.014	0.013	2.349	-4.222	-3.408	3.358	-0.789	-3.383	-0.006
50	A	50	LEU	0	0.000	-0.002	2.325	-7.919	-8.068	2.056	-0.319	-1.587	-0.003
51	A	51	LEU	0	0.013	0.020	4.726	4.773	4.884	-0.001	-0.009	-0.101	0.000
68	A	68	ARG	1	0.817	0.906	3.014	38.193	38.719	0.049	-0.091	-0.484	0.000
5	A	5	THR	0	-0.011	-0.016	7.798	2.351	2.351	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.016	-0.006	11.479	0.517	0.517	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.820	-0.912	14.600	-14.804	-14.804	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.017	-0.014	18.142	0.358	0.358	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.038	-0.006	20.700	0.739	0.739	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.021	-0.012	22.304	1.025	1.025	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.008	0.014	21.115	-0.358	-0.358	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.041	-0.003	21.236	0.421	0.421	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.076	0.036	21.045	-0.759	-0.759	0.000	0.000	0.000	0.000
14	A	14	ASN	0	0.042	0.018	20.406	-0.285	-0.285	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.912	0.973	14.959	17.262	17.262	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.007	-0.022	16.256	-0.995	-0.995	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.039	0.020	15.914	-0.779	-0.779	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.003	-0.012	13.025	-0.680	-0.680	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.010	0.015	10.880	-1.798	-1.798	0.000	0.000	0.000	0.000
20	A	20	MET	0	0.019	0.012	10.995	-1.814	-1.814	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.965	-0.971	11.473	-19.873	-19.873	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.044	-0.044	8.196	-1.552	-1.552	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.024	-0.013	6.873	-3.355	-3.355	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.762	0.840	7.157	16.280	16.280	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.026	-0.011	7.814	0.833	0.833	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.874	0.947	6.147	24.914	24.914	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.813	-0.915	7.219	-25.421	-25.421	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.055	-0.027	7.640	0.739	0.739	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.032	-0.024	10.271	1.376	1.376	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.054	-0.022	12.946	1.230	1.230	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.934	0.972	14.097	14.074	14.074	0.000	0.000	0.000	0.000
34	A	34	CYS	0	-0.022	0.006	16.869	0.590	0.590	0.000	0.000	0.000	0.000
35	A	35	TYR	0	0.011	-0.009	20.404	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.017	-0.007	19.751	0.184	0.184	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.045	-0.012	16.892	-0.527	-0.527	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.003	-0.006	12.486	0.042	0.042	0.000	0.000	0.000	0.000
39	A	39	MET	0	-0.013	0.022	13.661	0.671	0.671	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.012	0.018	8.926	-1.330	-1.330	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.004	0.004	7.289	1.491	1.491	0.000	0.000	0.000	0.000
42	A	42	ASN	0	0.021	-0.013	10.587	-0.435	-0.435	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.018	-0.004	11.245	-1.389	-1.389	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.008	0.014	12.089	-0.030	-0.030	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.004	-0.002	7.175	0.632	0.632	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.020	0.006	6.611	0.519	0.519	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.935	0.977	5.563	26.928	26.928	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.061	-0.060	5.464	3.010	3.010	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.009	0.000	6.530	-2.407	-2.407	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.925	0.971	9.297	25.519	25.519	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.021	0.011	12.049	0.200	0.200	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.039	-0.023	15.476	-0.210	-0.210	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.068	0.037	18.530	0.171	0.171	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.046	0.002	22.194	-0.092	-0.092	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.061	-0.019	25.294	0.161	0.161	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.031	0.007	22.718	0.120	0.120	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.810	0.918	21.723	11.369	11.369	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.002	-0.010	16.661	-0.515	-0.515	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.006	0.012	16.057	0.632	0.632	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.032	-0.008	10.753	-1.161	-1.161	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.028	0.017	12.233	0.823	0.823	0.000	0.000	0.000	0.000
65	A	65	MET	0	0.005	0.027	8.945	-2.414	-2.414	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.001	-0.003	8.363	2.303	2.303	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.906	0.928	7.888	15.609	15.609	0.000	0.000	0.000	0.000
69	A	69	ASN	0	0.038	0.010	7.020	1.285	1.285	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.014	-0.015	10.115	0.284	0.284	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.034	0.030	8.057	0.958	0.958	0.000	0.000	0.000	0.000
72	A	72	TYR	0	0.010	0.020	11.211	0.946	0.946	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.021	0.016	12.339	-1.480	-1.480	0.000	0.000	0.000	0.000
74	A	74	MET	0	-0.059	-0.022	12.172	0.479	0.479	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.046	0.009	14.432	1.108	1.108	0.000	0.000	0.000	0.000
76	A	76	TYR	0	-0.087	-0.074	14.274	-1.271	-1.271	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.027	0.009	14.562	0.735	0.735	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.759	-0.834	16.703	-14.484	-14.484	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.020	0.015	18.761	0.166	0.166	0.000	0.000	0.000	0.000
80	A	80	TYR	0	0.009	0.003	21.051	0.675	0.675	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.833	-0.911	24.420	-11.035	-11.035	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.033	-0.013	24.411	-0.144	-0.144	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.846	0.927	22.418	11.517	11.517	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.090	-0.042	12.519	0.324	0.324	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.789	0.859	19.363	13.134	13.134	0.000	0.000	0.000	0.000
86	A	86	TYR	0	0.023	-0.016	17.428	-0.486	-0.486	0.000	0.000	0.000	0.000
87	A	87	HIS	1	0.771	0.896	18.367	15.439	15.439	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.028	0.006	17.366	-0.935	-0.935	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.019	0.024	17.547	0.782	0.782	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.001	-0.005	21.398	-0.348	-0.348	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.845	-0.935	21.819	-13.030	-13.030	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.029	0.008	16.770	-0.175	-0.175	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.892	0.926	20.239	13.196	13.196	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.039	0.021	20.072	-0.446	-0.446	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.049	0.007	16.663	0.050	0.050	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.780	-0.878	14.807	-19.084	-19.084	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.008	0.008	15.557	-0.771	-0.771	0.000	0.000	0.000	0.000
98	A	98	SER	0	0.066	0.016	16.871	-0.190	-0.190	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.822	-0.863	11.976	-23.812	-23.812	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.010	-0.018	11.999	-1.912	-1.912	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.832	-0.914	13.397	-16.611	-16.611	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.051	-0.028	13.450	0.307	0.307	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.044	-0.031	7.484	-2.060	-2.060	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.046	-0.022	10.057	-1.419	-1.419	0.000	0.000	0.000	0.000
105	A	106	PRO	0	0.066	0.039	11.757	1.169	1.169	0.000	0.000	0.000	0.000
106	A	107	SER	0	0.014	-0.021	14.465	1.286	1.286	0.000	0.000	0.000	0.000
107	A	108	SER	0	-0.042	-0.010	16.308	0.414	0.414	0.000	0.000	0.000	0.000
108	A	109	ASN	0	-0.008	0.015	16.551	0.725	0.725	0.000	0.000	0.000	0.000
109	A	110	PRO	0	0.031	0.018	19.303	0.029	0.029	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.823	0.908	16.889	16.461	16.461	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.020	-0.011	21.177	0.694	0.694	0.000	0.000	0.000	0.000
112	A	113	ALA	0	0.047	0.037	21.914	-0.602	-0.602	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.873	0.928	22.850	12.136	12.136	0.000	0.000	0.000	0.000
114	A	115	PRO	0	-0.019	-0.001	23.173	-0.471	-0.471	0.000	0.000	0.000	0.000
115	A	116	ILE	0	0.002	0.018	20.010	0.360	0.360	0.000	0.000	0.000	0.000
116	A	117	ASN	0	-0.019	-0.011	24.301	-0.189	-0.189	0.000	0.000	0.000	0.000
117	A	118	TYR	0	-0.089	-0.085	24.576	0.491	0.491	0.000	0.000	0.000	0.000
118	A	119	ASN	0	0.067	0.048	22.872	-0.251	-0.251	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.041	0.011	20.230	0.280	0.280	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.020	0.000	21.125	-0.248	-0.248	0.000	0.000	0.000	0.000
121	A	122	TYR	0	0.009	-0.030	20.147	0.289	0.289	0.000	0.000	0.000	0.000
122	A	123	PRO	0	0.098	0.046	24.923	0.135	0.135	0.000	0.000	0.000	0.000
123	A	124	THR	0	-0.075	-0.037	25.851	0.480	0.480	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.016	-0.010	21.612	0.179	0.179	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.780	-0.896	26.364	-10.252	-10.252	0.000	0.000	0.000	0.000
126	A	127	LYS	1	1.002	1.004	29.279	9.221	9.221	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.761	0.872	28.328	10.390	10.390	0.000	0.000	0.000	0.000
128	A	129	ALA	0	-0.005	-0.002	28.692	0.156	0.156	0.000	0.000	0.000	0.000
129	A	130	GLY	0	-0.108	-0.048	30.581	0.270	0.270	0.000	0.000	0.000	0.000
130	A	131	VAL	0	-0.048	-0.008	30.789	0.158	0.158	0.000	0.000	0.000	0.000
131	A	132	THR	0	-0.034	-0.026	33.587	0.023	0.023	0.000	0.000	0.000	0.000
132	A	133	SER	0	-0.007	-0.019	31.278	-0.189	-0.189	0.000	0.000	0.000	0.000
133	A	134	ARG	1	0.726	0.835	24.518	11.322	11.322	0.000	0.000	0.000	0.000
134	A	135	ASN	0	0.002	0.019	28.737	-0.191	-0.191	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.790	-0.893	30.856	-8.528	-8.528	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.091	-0.046	27.241	0.054	0.054	0.000	0.000	0.000	0.000
137	A	138	GLN	0	-0.004	0.006	28.845	-0.074	-0.074	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.023	0.009	23.533	-0.368	-0.368	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.090	0.019	24.789	0.454	0.454	0.000	0.000	0.000	0.000
140	A	141	ILE	0	-0.013	-0.001	21.593	-0.409	-0.409	0.000	0.000	0.000	0.000
141	A	142	GLN	0	0.039	0.020	24.064	-0.210	-0.210	0.000	0.000	0.000	0.000
142	A	143	ILE	0	0.019	0.033	25.853	-0.095	-0.095	0.000	0.000	0.000	0.000
143	A	144	LEU	0	0.029	0.012	18.338	-0.142	-0.142	0.000	0.000	0.000	0.000
144	A	145	SER	0	-0.011	-0.008	22.320	-0.320	-0.320	0.000	0.000	0.000	0.000
145	A	146	SER	0	-0.028	-0.029	23.455	0.131	0.131	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.878	-0.942	23.974	-11.285	-11.285	0.000	0.000	0.000	0.000
147	A	148	ILE	0	-0.004	0.001	19.062	-0.028	-0.028	0.000	0.000	0.000	0.000
148	A	149	GLY	0	0.005	0.000	22.469	0.001	0.001	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.854	0.922	25.757	10.939	10.939	0.000	0.000	0.000	0.000
150	A	151	ILE	0	0.000	0.011	22.335	0.271	0.271	0.000	0.000	0.000	0.000
151	A	152	SER	0	0.009	-0.012	20.730	0.184	0.184	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.029	0.013	23.026	0.517	0.517	0.000	0.000	0.000	0.000
153	A	154	GLN	0	-0.044	-0.005	25.404	0.631	0.631	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.046	0.025	27.475	-0.297	-0.297	0.000	0.000	0.000	0.000
155	A	156	SER	0	-0.029	-0.014	29.566	-0.028	-0.028	0.000	0.000	0.000	0.000
156	A	157	PHE	0	0.032	0.019	24.699	-0.024	-0.024	0.000	0.000	0.000	0.000
157	A	158	THR	0	0.023	0.011	30.000	-0.026	-0.026	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.732	-0.879	28.112	-10.499	-10.499	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.888	0.951	28.210	8.710	8.710	0.000	0.000	0.000	0.000
160	A	161	ILE	0	-0.015	-0.019	27.473	0.029	0.029	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.786	-0.854	23.139	-13.147	-13.147	0.000	0.000	0.000	0.000
162	A	163	ALA	0	0.038	0.011	23.644	-0.522	-0.522	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.970	0.992	24.851	9.585	9.585	0.000	0.000	0.000	0.000
164	A	165	PHE	0	0.043	0.021	17.979	-0.283	-0.283	0.000	0.000	0.000	0.000
165	A	166	LEU	0	-0.024	-0.013	18.960	-0.628	-0.628	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.001	0.009	20.426	-0.459	-0.459	0.000	0.000	0.000	0.000
167	A	168	VAL	0	0.033	0.014	21.807	-0.338	-0.338	0.000	0.000	0.000	0.000
168	A	169	ALA	0	0.000	-0.005	17.292	-0.395	-0.395	0.000	0.000	0.000	0.000
169	A	170	ILE	0	-0.012	-0.012	16.716	-0.971	-0.971	0.000	0.000	0.000	0.000
170	A	171	GLN	0	-0.020	-0.040	17.368	-0.333	-0.333	0.000	0.000	0.000	0.000
171	A	172	MET	0	-0.022	-0.008	18.902	0.013	0.013	0.000	0.000	0.000	0.000
172	A	173	VAL	0	-0.015	0.007	12.581	-0.660	-0.660	0.000	0.000	0.000	0.000
173	A	174	SER	0	0.001	-0.014	13.329	-0.747	-0.747	0.000	0.000	0.000	0.000
174	A	175	GLU	-1	-0.789	-0.848	14.352	-14.807	-14.807	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.006	0.019	16.414	0.255	0.255	0.000	0.000	0.000	0.000
176	A	177	ALA	0	0.025	0.009	11.635	-0.021	-0.021	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.806	0.895	13.707	16.445	16.445	0.000	0.000	0.000	0.000
178	A	179	PHE	0	0.017	0.011	15.747	0.479	0.479	0.000	0.000	0.000	0.000
179	A	180	LYS	1	1.000	0.995	17.480	14.506	14.506	0.000	0.000	0.000	0.000
180	A	181	TYR	0	0.025	0.018	19.647	0.237	0.237	0.000	0.000	0.000	0.000
181	A	182	ILE	0	0.012	0.013	20.113	0.349	0.349	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.750	-0.841	17.575	-15.326	-15.326	0.000	0.000	0.000	0.000
183	A	184	ASN	0	0.008	-0.017	19.910	-0.025	-0.025	0.000	0.000	0.000	0.000
184	A	185	GLN	0	-0.002	0.028	23.300	0.637	0.637	0.000	0.000	0.000	0.000
185	A	186	VAL	0	0.033	0.024	20.893	0.386	0.386	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.785	0.875	20.076	13.774	13.774	0.000	0.000	0.000	0.000
187	A	188	THR	0	-0.028	-0.026	24.106	0.336	0.336	0.000	0.000	0.000	0.000
188	A	189	ASN	0	-0.041	-0.020	26.788	0.754	0.754	0.000	0.000	0.000	0.000
189	A	190	PHE	0	0.001	0.012	21.350	-0.066	-0.066	0.000	0.000	0.000	0.000
190	A	191	ASN	0	-0.041	-0.034	26.371	-0.283	-0.283	0.000	0.000	0.000	0.000
191	A	192	ARG	1	0.885	0.952	29.083	9.690	9.690	0.000	0.000	0.000	0.000
192	A	193	ASP	-1	-0.858	-0.922	28.904	-10.367	-10.367	0.000	0.000	0.000	0.000
193	A	194	PHE	0	-0.063	-0.049	24.598	0.302	0.302	0.000	0.000	0.000	0.000
194	A	195	SER	0	0.049	0.023	29.092	-0.223	-0.223	0.000	0.000	0.000	0.000
195	A	196	PRO	0	-0.047	-0.008	26.284	0.065	0.065	0.000	0.000	0.000	0.000
196	A	197	ASN	0	0.052	0.005	28.327	0.240	0.240	0.000	0.000	0.000	0.000
197	A	198	ASP	-1	-0.813	-0.920	29.137	-9.145	-9.145	0.000	0.000	0.000	0.000
198	A	199	LYS	1	0.803	0.904	26.813	10.148	10.148	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.061	-0.031	23.855	-0.393	-0.393	0.000	0.000	0.000	0.000
200	A	201	LEU	0	0.032	0.017	24.940	-0.373	-0.373	0.000	0.000	0.000	0.000
201	A	202	ASP	-1	-0.841	-0.930	26.194	-9.885	-9.885	0.000	0.000	0.000	0.000
202	A	203	LEU	0	-0.011	-0.005	23.170	-0.100	-0.100	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.783	-0.881	21.242	-12.703	-12.703	0.000	0.000	0.000	0.000
204	A	205	GLU	-1	-0.882	-0.922	22.076	-10.830	-10.830	0.000	0.000	0.000	0.000
205	A	206	ASN	0	-0.041	-0.022	24.714	0.213	0.213	0.000	0.000	0.000	0.000
206	A	207	TRP	0	0.010	0.011	14.169	-0.046	-0.046	0.000	0.000	0.000	0.000
207	A	208	GLY	0	0.019	0.016	20.633	-0.294	-0.294	0.000	0.000	0.000	0.000
208	A	209	LYS	1	0.950	0.982	21.576	10.028	10.028	0.000	0.000	0.000	0.000
209	A	210	ILE	0	0.039	0.026	22.068	0.106	0.106	0.000	0.000	0.000	0.000
210	A	211	SER	0	-0.002	-0.007	18.914	-0.222	-0.222	0.000	0.000	0.000	0.000
211	A	212	THR	0	-0.033	-0.025	20.802	-0.080	-0.080	0.000	0.000	0.000	0.000
212	A	213	ALA	0	-0.017	-0.007	23.318	0.218	0.218	0.000	0.000	0.000	0.000
213	A	214	ILE	0	0.032	0.027	21.789	0.236	0.236	0.000	0.000	0.000	0.000
214	A	215	HIS	1	0.852	0.903	19.976	12.760	12.760	0.000	0.000	0.000	0.000
215	A	216	ASN	0	0.000	-0.004	22.892	-0.156	-0.156	0.000	0.000	0.000	0.000
216	A	217	SER	0	0.016	0.003	26.363	0.471	0.471	0.000	0.000	0.000	0.000
217	A	218	LYS	1	0.933	0.983	28.095	8.644	8.644	0.000	0.000	0.000	0.000
218	A	219	ASN	0	0.015	0.007	30.474	0.094	0.094	0.000	0.000	0.000	0.000
219	A	220	GLY	0	0.051	0.027	28.807	0.181	0.181	0.000	0.000	0.000	0.000
220	A	221	ALA	0	0.003	0.012	29.887	-0.048	-0.048	0.000	0.000	0.000	0.000
221	A	222	LEU	0	0.005	-0.002	28.082	-0.249	-0.249	0.000	0.000	0.000	0.000
222	A	223	PRO	0	-0.074	-0.042	29.280	0.269	0.269	0.000	0.000	0.000	0.000
223	A	224	LYS	1	0.933	0.969	32.301	8.758	8.758	0.000	0.000	0.000	0.000
224	A	225	PRO	0	0.025	0.015	32.719	-0.243	-0.243	0.000	0.000	0.000	0.000
225	A	226	LEU	0	-0.036	-0.011	27.183	-0.060	-0.060	0.000	0.000	0.000	0.000
226	A	227	GLU	-1	-0.855	-0.921	31.838	-7.900	-7.900	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.019	-0.001	27.579	-0.291	-0.291	0.000	0.000	0.000	0.000
228	A	229	LYS	1	0.952	0.988	30.705	9.263	9.263	0.000	0.000	0.000	0.000
229	A	230	ASN	0	-0.013	-0.017	31.012	-0.494	-0.494	0.000	0.000	0.000	0.000
230	A	231	ALA	0	-0.038	-0.036	31.384	-0.068	-0.068	0.000	0.000	0.000	0.000
231	A	232	ASP	-1	-0.835	-0.894	32.435	-8.079	-8.079	0.000	0.000	0.000	0.000
232	A	233	GLY	0	0.039	0.028	34.523	0.172	0.172	0.000	0.000	0.000	0.000
233	A	234	THR	0	-0.081	-0.050	35.623	0.080	0.080	0.000	0.000	0.000	0.000
234	A	235	LYS	1	0.825	0.898	35.669	7.632	7.632	0.000	0.000	0.000	0.000
235	A	236	TRP	0	-0.007	0.000	27.898	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	237	ILE	0	-0.014	-0.015	34.063	-0.087	-0.087	0.000	0.000	0.000	0.000
237	A	238	VAL	0	-0.015	0.012	28.893	-0.021	-0.021	0.000	0.000	0.000	0.000
238	A	239	LEU	0	0.010	-0.014	32.292	0.080	0.080	0.000	0.000	0.000	0.000
239	A	240	ARG	1	0.785	0.854	31.058	8.800	8.800	0.000	0.000	0.000	0.000
240	A	241	VAL	0	0.033	0.008	24.645	-0.178	-0.178	0.000	0.000	0.000	0.000
241	A	242	ASP	-1	-0.874	-0.918	26.384	-9.643	-9.643	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.765	-0.870	28.205	-8.848	-8.848	0.000	0.000	0.000	0.000
243	A	244	ILE	0	0.011	0.004	24.307	-0.067	-0.067	0.000	0.000	0.000	0.000
244	A	245	LYS	1	0.891	0.932	21.743	11.743	11.743	0.000	0.000	0.000	0.000
245	A	246	PRO	0	-0.033	-0.014	22.145	-0.567	-0.567	0.000	0.000	0.000	0.000
246	A	247	ASP	-1	-0.783	-0.871	22.785	-11.264	-11.264	0.000	0.000	0.000	0.000
247	A	248	VAL	0	-0.029	-0.014	18.072	-0.479	-0.479	0.000	0.000	0.000	0.000
248	A	249	GLY	0	-0.075	-0.040	15.760	0.039	0.039	0.000	0.000	0.000	0.000
249	A	250	LEU	0	-0.028	-0.016	10.512	-1.012	-1.012	0.000	0.000	0.000	0.000
250	A	251	LEU	0	0.003	0.015	14.583	0.788	0.788	0.000	0.000	0.000	0.000
251	A	252	ASN	0	0.042	0.000	14.342	-1.810	-1.810	0.000	0.000	0.000	0.000
252	A	253	TYR	0	0.006	-0.012	13.821	0.412	0.412	0.000	0.000	0.000	0.000
253	A	254	VAL	0	-0.030	-0.031	15.595	0.703	0.703	0.000	0.000	0.000	0.000
254	A	255	ASN	0	0.030	0.021	19.239	-0.652	-0.652	0.000	0.000	0.000	0.000
255	A	256	GLY	0	0.024	0.021	20.628	0.545	0.545	0.000	0.000	0.000	0.000
256	A	257	THR	0	-0.006	-0.004	21.082	-0.427	-0.427	0.000	0.000	0.000	0.000
257	A	259	GLN	0	0.016	0.014	23.476	0.018	0.018	0.000	0.000	0.000	0.000
258	A	260	ALA	0	0.055	0.019	20.570	-0.232	-0.232	0.000	0.000	0.000	0.000
259	A	261	THR	-1	-0.908	-0.947	20.966	-12.026	-12.026	0.000	0.000	0.000	0.000

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