FMO DATABASE

FMODB ID: Y94Y2

Calculation Name: 1NE7-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-6-o-phosphono-alpha-d-glucopyranose | 2-deoxy-2-amino glucitol-6-phosphate | alpha-d-glucopyranose

Ligand 3-letter code: 16G | AGP | GLC

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1NE7

Chain ID: A

ChEMBL ID:

UniProt ID: P46926

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	281
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4089381.377726
FMO2-HF: Nuclear repulsion	3977545.999167
FMO2-HF: Total energy	-111835.378559
FMO2-MP2: Total energy	-112160.324142

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:MET)

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

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.
-98.806	-87.954	11.739	-7.003	-15.587	-0.06

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.857 / q_NPA : 0.938

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	LEU	0	0.020	0.014	2.863	-1.552	1.856	0.401	-1.117	-2.691	-0.005
4	A	4	ILE	0	-0.021	-0.019	4.282	1.713	1.817	0.000	-0.030	-0.075	0.000
216	A	216	ILE	0	-0.047	-0.024	2.187	-4.908	-4.439	3.219	-0.672	-3.016	-0.005
217	A	217	GLU	-1	-0.815	-0.876	3.697	-28.316	-27.943	0.005	-0.207	-0.171	-0.001
230	A	230	GLN	0	-0.112	-0.073	4.221	-9.137	-8.799	0.000	-0.055	-0.283	0.000
231	A	231	GLN	0	-0.058	-0.032	5.153	-2.338	-2.341	-0.001	-0.003	0.007	0.000
233	A	233	PRO	0	-0.028	-0.005	4.567	-10.177	-9.989	-0.001	-0.009	-0.177	0.000
234	A	234	ARG	1	0.785	0.890	4.562	22.762	22.818	-0.001	-0.009	-0.046	0.000
235	A	235	THR	0	0.083	0.033	3.227	7.539	8.120	0.018	-0.181	-0.418	-0.001
236	A	236	VAL	0	-0.075	-0.040	2.369	-23.227	-20.164	2.520	-2.936	-2.648	-0.033
237	A	237	PHE	0	0.060	0.020	2.467	2.564	3.686	3.397	-1.024	-3.494	-0.008
251	A	251	THR	0	0.023	0.013	4.082	-0.704	-0.560	0.001	-0.023	-0.122	0.000
255	A	255	PHE	0	0.033	0.002	2.573	-2.894	-1.885	2.181	-0.737	-2.453	-0.007
5	A	5	ILE	0	-0.008	-0.023	6.644	0.475	0.475	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.055	-0.023	10.106	0.756	0.756	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.863	-0.933	13.928	-14.511	-14.511	0.000	0.000	0.000	0.000
8	A	8	HIS	0	0.033	0.011	16.829	0.080	0.080	0.000	0.000	0.000	0.000
9	A	9	TYR	0	0.044	0.011	17.347	-0.405	-0.405	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.023	-0.010	18.138	-0.555	-0.555	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.079	0.033	17.513	-0.621	-0.621	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.035	0.024	13.695	-0.590	-0.590	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.021	-0.022	14.590	-0.680	-0.680	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.867	-0.939	17.103	-14.025	-14.025	0.000	0.000	0.000	0.000
15	A	15	TRP	0	-0.002	-0.007	10.144	-0.611	-0.611	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.054	0.008	12.973	-0.518	-0.518	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.011	0.000	13.988	-0.025	-0.025	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.865	0.931	16.966	15.326	15.326	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.062	-0.049	9.380	0.536	0.536	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.001	-0.010	14.736	0.150	0.150	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.807	0.899	16.478	13.162	13.162	0.000	0.000	0.000	0.000
22	A	22	ASN	0	0.022	0.000	16.801	1.376	1.376	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.731	0.841	11.716	22.447	22.447	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.004	0.007	16.570	0.272	0.272	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.009	-0.005	19.834	0.432	0.432	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.047	-0.034	17.861	-0.205	-0.205	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.031	0.003	18.049	0.087	0.087	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.022	-0.010	20.295	0.628	0.628	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.017	0.001	22.644	0.232	0.232	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.025	0.004	24.812	0.375	0.375	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.058	-0.029	28.009	-0.232	-0.232	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.880	-0.945	29.628	-9.716	-9.716	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.794	0.906	23.076	12.486	12.486	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.054	0.027	24.510	-0.137	-0.137	0.000	0.000	0.000	0.000
35	A	35	PHE	0	0.001	0.010	15.698	-0.451	-0.451	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.007	-0.020	18.999	0.232	0.232	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.000	-0.004	16.283	-1.059	-1.059	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.029	0.014	16.359	0.872	0.872	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.004	-0.014	16.153	-0.759	-0.759	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.011	0.019	15.085	0.491	0.491	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.023	0.012	17.804	0.395	0.395	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.083	0.046	19.611	-0.528	-0.528	0.000	0.000	0.000	0.000
43	A	43	SER	0	0.013	-0.023	21.465	-0.079	-0.079	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.030	0.002	14.932	0.193	0.193	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.068	0.033	16.852	-0.294	-0.294	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.008	0.012	18.061	0.264	0.264	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.013	0.000	20.760	0.466	0.466	0.000	0.000	0.000	0.000
48	A	48	CYS	0	-0.047	-0.007	17.008	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	49	TYR	0	0.039	-0.016	19.082	0.133	0.133	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.957	0.982	21.823	11.574	11.574	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.870	0.934	20.911	12.616	12.616	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.016	-0.002	18.860	0.183	0.183	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.006	0.003	22.829	0.415	0.415	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.878	-0.926	25.674	-11.210	-11.210	0.000	0.000	0.000	0.000
55	A	55	TYR	0	0.002	-0.017	20.459	0.410	0.410	0.000	0.000	0.000	0.000
56	A	56	TYR	0	0.015	0.028	26.118	0.196	0.196	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.936	0.966	28.241	9.933	9.933	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.013	0.003	28.450	0.555	0.555	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.021	0.014	30.955	0.145	0.145	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.804	-0.879	26.531	-10.903	-10.903	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.032	-0.016	22.137	-0.450	-0.450	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.043	-0.046	25.765	0.385	0.385	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.017	-0.036	21.644	-0.624	-0.624	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.942	1.000	26.153	9.182	9.182	0.000	0.000	0.000	0.000
65	A	65	TYR	0	0.010	0.000	26.732	0.300	0.300	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.000	-0.003	21.434	-0.533	-0.533	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.905	0.969	22.958	11.802	11.802	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.014	-0.004	21.535	-0.588	-0.588	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.004	-0.010	20.099	0.562	0.562	0.000	0.000	0.000	0.000
70	A	70	ASN	0	0.000	-0.024	19.766	-0.594	-0.594	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.063	-0.006	14.323	0.050	0.050	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.829	-0.936	19.567	-14.271	-14.271	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.759	-0.842	22.590	-10.467	-10.467	0.000	0.000	0.000	0.000
74	A	74	TYR	0	0.015	0.004	25.952	-0.045	-0.045	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.031	-0.031	28.596	0.193	0.193	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.024	-0.007	31.348	0.092	0.092	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.014	0.014	30.945	0.237	0.237	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.012	0.003	34.117	-0.085	-0.085	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.923	0.959	32.671	8.934	8.934	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.887	-0.931	33.532	-8.429	-8.429	0.000	0.000	0.000	0.000
81	A	81	HIS	0	0.011	0.019	33.711	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.014	-0.005	33.155	-0.232	-0.232	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.899	-0.956	29.770	-10.036	-10.036	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.038	-0.016	28.781	-0.446	-0.446	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.002	-0.026	22.622	-0.043	-0.043	0.000	0.000	0.000	0.000
86	A	86	HIS	0	-0.044	-0.055	26.676	-0.097	-0.097	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.011	-0.003	29.177	0.028	0.028	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.002	-0.003	22.539	-0.077	-0.077	0.000	0.000	0.000	0.000
89	A	89	MET	0	-0.008	0.021	22.238	-0.221	-0.221	0.000	0.000	0.000	0.000
90	A	90	TRP	0	0.015	0.016	26.208	-0.077	-0.077	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.003	-0.013	29.757	0.316	0.316	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.045	-0.027	25.692	0.251	0.251	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.013	-0.015	22.331	-0.346	-0.346	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.067	0.010	23.843	0.166	0.166	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.863	0.952	28.223	9.229	9.229	0.000	0.000	0.000	0.000
96	A	96	HIS	0	-0.103	-0.054	28.948	0.449	0.449	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.032	-0.016	25.695	-0.063	-0.063	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.738	-0.835	29.027	-10.422	-10.422	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.042	-0.015	25.049	-0.067	-0.067	0.000	0.000	0.000	0.000
100	A	100	HIS	0	-0.027	-0.019	28.997	0.298	0.298	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.042	0.027	29.908	-0.328	-0.328	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.801	-0.894	30.829	-9.500	-9.500	0.000	0.000	0.000	0.000
103	A	103	ASN	0	-0.048	-0.046	27.243	-0.318	-0.318	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.077	-0.028	26.209	-0.520	-0.520	0.000	0.000	0.000	0.000
105	A	105	HIS	1	0.836	0.919	24.925	11.668	11.668	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.014	0.012	24.592	-0.624	-0.624	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.022	0.025	23.658	0.299	0.299	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.807	-0.922	27.269	-9.004	-9.004	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.019	-0.005	30.246	0.113	0.113	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.057	-0.049	31.137	0.312	0.312	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.016	0.020	33.462	0.281	0.281	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.015	-0.021	35.318	-0.029	-0.029	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.876	-0.925	34.706	-8.845	-8.845	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.025	0.005	31.371	-0.242	-0.242	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.062	-0.040	27.095	-0.402	-0.402	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.046	0.020	30.276	-0.301	-0.301	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.870	-0.930	29.659	-10.305	-10.305	0.000	0.000	0.000	0.000
118	A	118	CYS	0	-0.077	-0.030	26.425	-0.443	-0.443	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.827	-0.907	26.573	-11.096	-11.096	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.018	0.006	27.955	-0.234	-0.234	0.000	0.000	0.000	0.000
121	A	121	PHE	0	-0.050	-0.015	22.135	-0.065	-0.065	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.684	-0.793	21.866	-14.910	-14.910	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.895	-0.952	24.492	-11.135	-11.135	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.850	0.922	26.683	10.546	10.546	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.010	0.008	19.873	-0.186	-0.186	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.943	0.970	22.646	11.268	11.268	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.027	-0.011	24.107	-0.028	-0.028	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.064	-0.027	23.290	0.219	0.219	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.026	0.028	22.534	-0.240	-0.240	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.007	0.007	18.933	-0.750	-0.750	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.018	-0.001	14.681	0.259	0.259	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.836	-0.882	14.622	-20.997	-20.997	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.010	-0.019	11.017	-1.640	-1.640	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.036	0.012	11.939	1.592	1.592	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.014	0.003	11.383	-2.070	-2.070	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.047	-0.007	11.752	1.078	1.078	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.008	-0.006	12.223	-0.255	-0.255	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.027	0.009	9.608	-0.204	-0.204	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.027	0.032	13.145	0.989	0.989	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.023	-0.017	14.947	-0.843	-0.843	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.729	-0.861	16.295	-15.794	-15.794	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.013	-0.004	12.792	-0.435	-0.435	0.000	0.000	0.000	0.000
143	A	143	HIS	1	0.789	0.903	12.781	14.057	14.057	0.000	0.000	0.000	0.000
144	A	144	ILE	0	0.021	-0.001	11.778	-0.564	-0.564	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.021	0.002	14.326	0.601	0.601	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.075	0.035	17.520	0.080	0.080	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.032	-0.019	16.434	0.993	0.993	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.740	-0.848	17.531	-14.443	-14.443	0.000	0.000	0.000	0.000
149	A	149	PRO	0	0.004	0.020	18.330	-0.072	-0.072	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.039	0.024	19.587	0.724	0.724	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.101	-0.065	18.391	0.695	0.695	0.000	0.000	0.000	0.000
152	A	152	SER	0	0.012	0.001	18.020	-1.067	-1.067	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.050	0.019	12.685	0.095	0.095	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.015	0.011	14.764	-0.934	-0.934	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.064	-0.029	17.365	0.700	0.700	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.788	0.865	18.285	14.925	14.925	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.023	-0.049	21.263	-0.133	-0.133	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.819	0.903	19.799	14.442	14.442	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.094	0.044	25.166	-0.213	-0.213	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.825	0.923	22.183	12.782	12.782	0.000	0.000	0.000	0.000
161	A	161	THR	0	0.005	0.005	25.889	0.354	0.354	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.024	-0.008	24.101	-0.469	-0.469	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.008	-0.002	22.599	0.375	0.375	0.000	0.000	0.000	0.000
164	A	164	MET	0	0.033	0.004	24.756	0.124	0.124	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.884	-0.939	21.171	-12.523	-12.523	0.000	0.000	0.000	0.000
166	A	166	THR	0	-0.073	-0.061	21.739	-0.235	-0.235	0.000	0.000	0.000	0.000
167	A	167	ILE	0	0.031	0.024	23.118	0.142	0.142	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.009	-0.010	25.760	0.258	0.258	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.053	-0.020	22.513	0.153	0.153	0.000	0.000	0.000	0.000
170	A	170	ASN	0	-0.057	-0.053	23.028	-0.043	-0.043	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.079	0.035	26.558	0.237	0.237	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.848	0.931	23.899	11.716	11.716	0.000	0.000	0.000	0.000
173	A	173	PHE	0	-0.048	-0.018	24.784	-0.082	-0.082	0.000	0.000	0.000	0.000
174	A	174	PHE	0	0.007	0.001	28.798	0.191	0.191	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.828	-0.907	33.374	-7.948	-7.948	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.023	-0.004	32.898	0.153	0.153	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.920	-0.954	33.905	-7.784	-7.784	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.008	-0.016	30.533	-0.142	-0.142	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.039	-0.029	32.819	-0.195	-0.195	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.819	0.914	34.953	7.964	7.964	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.042	0.005	28.472	-0.094	-0.094	0.000	0.000	0.000	0.000
182	A	182	PRO	0	-0.008	0.004	30.176	0.108	0.108	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.004	-0.005	29.891	-0.248	-0.248	0.000	0.000	0.000	0.000
184	A	184	MET	0	-0.012	-0.016	28.617	-0.280	-0.280	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.031	0.026	24.985	0.135	0.135	0.000	0.000	0.000	0.000
186	A	186	LEU	0	0.001	0.013	26.170	-0.033	-0.033	0.000	0.000	0.000	0.000
187	A	187	THR	0	-0.014	-0.027	20.034	-0.402	-0.402	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.015	0.014	17.520	0.162	0.162	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.001	0.011	18.629	-0.036	-0.036	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.016	-0.012	12.735	-0.678	-0.678	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.018	0.011	13.867	-1.416	-1.416	0.000	0.000	0.000	0.000
192	A	192	THR	0	-0.033	-0.038	15.579	-0.659	-0.659	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.043	-0.012	11.539	-0.200	-0.200	0.000	0.000	0.000	0.000
194	A	194	MET	0	-0.042	-0.021	9.311	-2.460	-2.460	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.828	-0.890	11.760	-19.079	-19.079	0.000	0.000	0.000	0.000
196	A	196	ALA	0	-0.066	-0.018	11.573	0.946	0.946	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.846	0.909	11.038	15.537	15.537	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.776	-0.851	7.513	-32.150	-32.150	0.000	0.000	0.000	0.000
199	A	199	VAL	0	0.025	0.036	7.329	3.013	3.013	0.000	0.000	0.000	0.000
200	A	200	MET	0	-0.038	-0.012	7.004	-4.394	-4.394	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.026	0.008	7.205	3.043	3.043	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.003	0.001	8.494	-1.394	-1.394	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.039	-0.038	8.038	1.113	1.113	0.000	0.000	0.000	0.000
204	A	204	THR	0	-0.030	-0.024	11.961	-0.256	-0.256	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.049	0.013	14.910	0.602	0.602	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.072	0.035	15.386	-0.647	-0.647	0.000	0.000	0.000	0.000
207	A	207	HIS	0	-0.029	-0.008	16.189	-0.283	-0.283	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.842	0.920	13.340	16.763	16.763	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.026	0.031	11.573	-1.160	-1.160	0.000	0.000	0.000	0.000
210	A	210	PHE	0	0.011	0.010	10.815	-1.293	-1.293	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.028	0.010	11.668	-0.676	-0.676	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.008	-0.015	5.946	-1.596	-1.596	0.000	0.000	0.000	0.000
213	A	213	TYR	0	-0.031	-0.035	7.019	-2.634	-2.634	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.782	0.879	7.811	15.896	15.896	0.000	0.000	0.000	0.000
215	A	215	ALA	0	-0.015	0.009	7.854	-0.205	-0.205	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.792	-0.854	6.143	-16.436	-16.436	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.022	0.017	8.225	-2.083	-2.083	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.028	-0.020	9.409	1.241	1.241	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.076	0.022	11.421	2.395	2.395	0.000	0.000	0.000	0.000
222	A	222	HIS	0	-0.009	-0.006	14.288	0.149	0.149	0.000	0.000	0.000	0.000
223	A	223	MET	0	-0.050	-0.021	16.646	0.679	0.679	0.000	0.000	0.000	0.000
224	A	224	TRP	0	0.060	0.033	12.437	0.377	0.377	0.000	0.000	0.000	0.000
225	A	225	THR	0	0.009	0.002	12.031	-2.090	-2.090	0.000	0.000	0.000	0.000
226	A	226	VAL	0	0.008	0.007	7.665	-1.215	-1.215	0.000	0.000	0.000	0.000
227	A	227	SER	0	0.024	0.007	7.874	-2.954	-2.954	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.005	-0.001	8.153	-1.979	-1.979	0.000	0.000	0.000	0.000
229	A	229	PHE	0	0.023	-0.011	5.353	-0.793	-0.793	0.000	0.000	0.000	0.000
232	A	232	HIS	0	0.008	0.028	5.775	-1.124	-1.124	0.000	0.000	0.000	0.000
238	A	238	VAL	0	-0.012	-0.013	5.578	-0.447	-0.447	0.000	0.000	0.000	0.000
239	A	239	CYS	0	0.015	0.011	8.090	1.092	1.092	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.791	-0.902	10.850	-16.819	-16.819	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.763	-0.857	12.282	-19.132	-19.132	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.872	-0.926	13.363	-14.791	-14.791	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.052	-0.018	11.477	0.031	0.031	0.000	0.000	0.000	0.000
244	A	244	THR	0	-0.081	-0.078	8.433	-1.424	-1.424	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.021	-0.003	10.400	-0.442	-0.442	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.895	-0.944	11.407	-15.348	-15.348	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.048	-0.008	5.478	-1.077	-1.077	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.839	0.897	8.321	24.053	24.053	0.000	0.000	0.000	0.000
249	A	249	VAL	0	0.056	0.011	9.009	-1.434	-1.434	0.000	0.000	0.000	0.000
250	A	250	LYS	1	0.925	0.957	9.706	20.161	20.161	0.000	0.000	0.000	0.000
252	A	252	VAL	0	0.075	0.039	6.116	-2.204	-2.204	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.921	0.955	8.237	17.248	17.248	0.000	0.000	0.000	0.000
254	A	254	TYR	0	-0.024	0.000	5.529	-0.105	-0.105	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.850	0.904	6.835	19.495	19.495	0.000	0.000	0.000	0.000
257	A	257	GLY	0	-0.008	0.004	10.338	1.098	1.098	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.018	-0.009	7.023	0.587	0.587	0.000	0.000	0.000	0.000
259	A	259	MET	0	0.014	0.041	10.429	-1.382	-1.382	0.000	0.000	0.000	0.000
260	A	260	LEU	0	-0.009	0.002	11.760	0.592	0.592	0.000	0.000	0.000	0.000
261	A	261	VAL	0	-0.044	-0.023	11.429	0.985	0.985	0.000	0.000	0.000	0.000
262	A	262	HIS	0	0.042	0.000	6.486	0.976	0.976	0.000	0.000	0.000	0.000
263	A	263	ASN	0	0.065	0.022	11.126	-0.345	-0.345	0.000	0.000	0.000	0.000
264	A	264	LYS	1	0.962	0.992	14.421	19.591	19.591	0.000	0.000	0.000	0.000
265	A	265	LEU	0	-0.045	-0.014	9.594	-0.341	-0.341	0.000	0.000	0.000	0.000
266	A	266	VAL	0	-0.069	-0.033	14.014	0.550	0.550	0.000	0.000	0.000	0.000
267	A	267	ASP	-1	-0.912	-0.936	16.625	-13.584	-13.584	0.000	0.000	0.000	0.000
268	A	268	PRO	0	0.009	0.000	18.893	-0.546	-0.546	0.000	0.000	0.000	0.000
269	A	269	LEU	0	-0.035	-0.014	20.154	-0.624	-0.624	0.000	0.000	0.000	0.000
270	A	270	TYR	0	-0.004	-0.003	20.128	0.890	0.890	0.000	0.000	0.000	0.000
271	A	271	SER	0	-0.026	-0.045	23.367	0.026	0.026	0.000	0.000	0.000	0.000
272	A	272	ILE	0	-0.031	-0.019	26.309	-0.099	-0.099	0.000	0.000	0.000	0.000
273	A	273	LYS	1	0.797	0.898	28.142	10.277	10.277	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.895	-0.946	30.889	-9.359	-9.359	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.905	0.951	29.655	10.262	10.262	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.862	-0.926	33.160	-8.449	-8.449	0.000	0.000	0.000	0.000
277	A	277	THR	0	-0.016	-0.013	35.166	-0.035	-0.035	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.951	-0.971	38.307	-7.528	-7.528	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.816	0.906	32.094	9.297	9.297	0.000	0.000	0.000	0.000
280	A	280	SER	0	-0.024	-0.022	36.673	0.195	0.195	0.000	0.000	0.000	0.000
281	A	281	GLN	-1	-0.929	-0.942	35.548	-9.059	-9.059	0.000	0.000	0.000	0.000

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