FMO DATABASE

FMODB ID: 7N2NK

Calculation Name: 3DMD-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion | glycerol

Ligand 3-letter code: SO4 | GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3DMD

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U051

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	318
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4518088.800295
FMO2-HF: Nuclear repulsion	4396156.694706
FMO2-HF: Total energy	-121932.105589
FMO2-MP2: Total energy	-122294.962533

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.
-129.201	-120.316	16.411	-9.582	-15.714	-0.078

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 : 0.807 / q_NPA : 0.907

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	GLY	0	-0.001	0.020	3.423	6.683	8.297	-0.003	-0.677	-0.934	-0.001
4	A	4	LYS	1	0.823	0.902	4.888	35.910	36.081	-0.001	-0.017	-0.152	0.000
6	A	6	ARG	1	0.862	0.934	3.751	56.051	56.500	-0.001	-0.175	-0.273	0.000
272	A	272	LEU	0	0.049	0.028	2.502	-3.879	-3.163	0.404	-0.212	-0.909	0.000
273	A	273	ASP	-1	-0.887	-0.955	2.466	-51.313	-48.921	1.865	-1.699	-2.557	-0.021
274	A	274	ALA	0	-0.015	-0.007	3.175	-14.444	-12.665	0.141	-0.659	-1.261	-0.007
275	A	275	ASP	-1	-0.808	-0.881	3.846	-49.706	-49.180	0.002	-0.176	-0.353	0.000
276	A	276	ALA	0	-0.048	-0.025	2.074	-27.418	-26.691	7.652	-4.726	-3.654	-0.042
277	A	277	ARG	1	0.748	0.826	3.527	30.910	30.974	0.003	0.021	-0.088	0.000
297	A	297	VAL	0	-0.065	-0.036	3.599	-2.598	-2.351	0.009	-0.056	-0.199	0.000
311	A	311	TRP	0	0.044	0.032	2.179	-3.525	-4.027	3.488	-0.580	-2.406	-0.007
312	A	312	PHE	0	0.014	-0.011	4.445	-4.098	-3.907	-0.001	-0.012	-0.177	0.000
315	A	315	ARG	1	0.799	0.899	2.731	27.685	28.154	2.854	-0.579	-2.745	0.000
316	A	316	ILE	0	-0.033	-0.003	4.525	-8.397	-8.355	-0.001	-0.035	-0.006	0.000
5	A	5	LEU	0	0.084	0.040	7.276	3.309	3.309	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.857	-0.919	9.078	-23.336	-23.336	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.819	0.926	11.021	24.552	24.552	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.067	0.039	10.581	1.983	1.983	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.968	0.984	12.761	22.568	22.568	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.072	-0.047	14.689	1.671	1.671	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.040	0.017	16.945	1.099	1.099	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.011	0.007	16.777	0.958	0.958	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.787	0.879	18.072	16.300	16.300	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.957	0.988	18.959	16.470	16.470	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.019	0.015	22.782	0.660	0.660	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.836	-0.917	22.448	-13.687	-13.687	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.963	-0.975	24.348	-12.234	-12.234	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.851	-0.908	27.000	-10.217	-10.217	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.023	-0.017	27.334	0.434	0.434	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.859	-0.919	28.643	-10.377	-10.377	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.851	0.909	30.393	10.873	10.873	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.781	-0.877	32.614	-8.998	-8.998	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.798	-0.905	32.746	-9.342	-9.342	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.999	-0.976	34.107	-9.039	-9.039	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.895	-0.926	36.830	-8.340	-8.340	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.023	-0.021	37.854	0.368	0.368	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.831	-0.934	39.695	-7.485	-7.485	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.826	0.907	38.797	8.501	8.501	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.840	0.915	41.917	7.653	7.653	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.002	-0.001	44.094	0.166	0.166	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.053	-0.032	44.115	-0.106	-0.106	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.045	0.017	43.863	0.018	0.018	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.789	-0.877	39.977	-7.683	-7.683	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.936	0.965	39.549	6.923	6.923	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.062	-0.017	40.421	-0.029	-0.029	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.075	-0.035	39.549	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.054	-0.039	36.275	-0.195	-0.195	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.026	0.028	32.647	0.237	0.237	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.952	-0.978	33.294	-8.910	-8.910	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.036	0.033	26.983	0.068	0.068	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.872	0.933	31.072	9.028	9.028	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.758	-0.885	30.027	-10.660	-10.660	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.795	0.898	30.465	8.782	8.782	0.000	0.000	0.000	0.000
45	A	45	ASP	0	-0.043	-0.046	29.149	-0.028	-0.028	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.016	-0.004	25.572	-0.483	-0.483	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.851	-0.922	25.847	-11.141	-11.141	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.903	0.951	26.332	11.770	11.770	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.006	0.007	23.020	-0.419	-0.419	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.007	-0.016	21.635	-0.877	-0.877	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.813	-0.888	22.489	-12.348	-12.348	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.934	-0.975	21.358	-13.721	-13.721	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.016	-0.006	15.941	-0.914	-0.914	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.858	-0.917	18.239	-14.426	-14.426	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.010	-0.006	19.372	-0.557	-0.557	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.855	-0.943	15.654	-19.533	-19.533	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.031	-0.027	13.296	-2.068	-2.068	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.004	0.013	14.821	-1.032	-1.032	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.919	-0.951	15.363	-18.286	-18.286	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.107	-0.056	10.789	-1.817	-1.817	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.842	-0.890	11.042	-28.358	-28.358	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.045	-0.007	12.463	-0.203	-0.203	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.001	-0.002	14.595	1.102	1.102	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.042	0.016	17.824	-0.101	-0.101	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.862	-0.931	20.750	-13.725	-13.725	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.010	-0.008	15.040	0.158	0.158	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.024	-0.008	17.217	-0.350	-0.350	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.864	-0.935	19.073	-12.782	-12.782	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.004	0.003	19.907	0.311	0.311	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.021	-0.018	14.835	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.792	0.865	19.416	13.015	13.015	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.970	-0.979	22.504	-11.266	-11.266	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.852	0.912	19.757	13.838	13.838	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.005	-0.008	17.686	0.222	0.222	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.865	0.940	22.028	10.911	10.911	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.052	-0.029	25.614	0.191	0.191	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.803	0.901	20.693	13.530	13.530	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.050	-0.031	22.490	0.090	0.090	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.016	-0.002	26.721	0.327	0.327	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.019	0.015	29.984	0.176	0.176	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.891	0.953	25.919	11.682	11.682	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.884	0.939	30.511	8.467	8.467	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.022	0.017	28.419	-0.097	-0.097	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.952	0.968	31.770	9.005	9.005	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.028	0.029	32.564	-0.305	-0.305	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.008	-0.004	32.677	0.109	0.109	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.081	-0.049	28.620	-0.289	-0.289	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.830	-0.906	23.161	-13.670	-13.670	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.820	0.880	24.984	10.395	10.395	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.071	0.040	21.676	-0.299	-0.299	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.862	0.914	19.586	13.748	13.748	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.009	0.002	20.728	-0.222	-0.222	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.010	0.000	20.465	-0.021	-0.021	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.903	-0.950	15.202	-19.804	-19.804	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.910	-0.956	17.162	-16.034	-16.034	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.002	0.011	18.953	-0.118	-0.118	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.004	-0.010	14.897	-0.164	-0.164	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.856	0.929	13.623	18.459	18.459	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.852	-0.918	15.255	-13.518	-13.518	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.004	-0.002	17.533	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.001	-0.012	11.142	-0.181	-0.181	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.006	-0.009	13.488	-0.462	-0.462	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.828	-0.907	14.488	-13.106	-13.106	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.045	-0.006	13.843	0.459	0.459	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.025	-0.012	9.674	-0.291	-0.291	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.872	-0.888	13.350	-15.208	-15.208	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.024	0.017	16.107	0.226	0.226	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.068	-0.062	18.805	0.431	0.431	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.845	0.911	21.020	11.632	11.632	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.939	0.955	16.283	14.469	14.469	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.016	-0.019	18.470	0.653	0.653	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.847	-0.921	18.729	-12.287	-12.287	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.006	-0.005	18.877	0.408	0.408	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.034	-0.021	20.327	0.420	0.420	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.892	-0.951	23.046	-9.125	-9.125	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.813	-0.899	24.236	-9.551	-9.551	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.034	-0.010	23.175	0.333	0.333	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.897	0.954	26.333	10.213	10.213	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.839	0.903	28.126	9.784	9.784	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.021	0.013	29.810	0.233	0.233	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.960	-0.982	31.619	-7.443	-7.443	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.792	0.932	30.457	8.531	8.531	0.000	0.000	0.000	0.000
123	A	123	PRO	0	-0.043	-0.034	31.740	0.232	0.232	0.000	0.000	0.000	0.000
124	A	124	TYR	0	0.042	0.007	23.676	0.087	0.087	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.011	-0.017	27.801	-0.230	-0.230	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.030	0.013	21.358	-0.124	-0.124	0.000	0.000	0.000	0.000
127	A	127	MET	0	-0.036	-0.011	24.772	0.219	0.219	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.018	0.014	18.227	-0.421	-0.421	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.009	0.011	20.543	0.498	0.498	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.090	0.042	18.894	-0.734	-0.734	0.000	0.000	0.000	0.000
131	A	131	PHE	0	0.004	0.004	19.338	0.662	0.662	0.000	0.000	0.000	0.000
132	A	132	ASN	0	-0.020	-0.011	19.431	-0.506	-0.506	0.000	0.000	0.000	0.000
133	A	133	GLY	0	-0.015	-0.006	18.166	-0.217	-0.217	0.000	0.000	0.000	0.000
134	A	134	SER	0	0.000	-0.001	14.867	-0.812	-0.812	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.048	0.029	14.071	-0.986	-0.986	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.807	0.920	15.981	12.871	12.871	0.000	0.000	0.000	0.000
137	A	137	THR	0	0.023	0.004	18.242	-0.110	-0.110	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.006	-0.012	16.553	0.110	0.110	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.006	-0.013	14.384	-0.362	-0.362	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.004	0.020	16.374	0.182	0.182	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.001	0.001	19.818	0.368	0.368	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.809	0.908	12.409	18.913	18.913	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.039	0.020	16.619	0.203	0.203	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.022	0.008	18.276	0.418	0.418	0.000	0.000	0.000	0.000
145	A	145	ASN	0	-0.007	-0.003	18.702	0.775	0.775	0.000	0.000	0.000	0.000
146	A	146	TRP	0	0.048	0.022	15.192	0.548	0.548	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.004	0.007	19.010	0.261	0.261	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.865	0.934	22.021	10.152	10.152	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.026	-0.010	19.983	0.675	0.675	0.000	0.000	0.000	0.000
150	A	150	HIS	1	0.805	0.885	18.335	12.403	12.403	0.000	0.000	0.000	0.000
151	A	151	GLY	0	-0.005	0.008	23.593	0.198	0.198	0.000	0.000	0.000	0.000
152	A	152	PHE	0	-0.024	0.008	23.870	0.271	0.271	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.022	-0.033	27.381	-0.091	-0.091	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.009	-0.020	24.562	-0.100	-0.100	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.069	-0.023	27.869	0.191	0.191	0.000	0.000	0.000	0.000
156	A	156	ILE	0	0.024	0.012	24.265	-0.215	-0.215	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.024	0.008	27.710	0.370	0.370	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.005	-0.002	27.994	-0.366	-0.366	0.000	0.000	0.000	0.000
159	A	159	SER	0	0.001	-0.026	28.762	0.262	0.262	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.824	-0.896	25.678	-11.161	-11.161	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.020	-0.029	28.599	-0.100	-0.100	0.000	0.000	0.000	0.000
162	A	162	PHE	0	0.043	0.032	31.146	0.252	0.252	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.815	0.897	22.642	12.157	12.157	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.059	0.023	28.864	-0.210	-0.210	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.074	0.039	28.889	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.042	-0.019	24.693	-0.312	-0.312	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.007	-0.006	25.973	-0.158	-0.158	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.903	-0.944	28.632	-9.428	-9.428	0.000	0.000	0.000	0.000
169	A	169	GLN	0	0.012	0.010	21.404	-0.380	-0.380	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.013	-0.008	23.363	-0.147	-0.147	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.830	-0.905	25.505	-8.985	-8.985	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.969	-0.983	26.712	-10.551	-10.551	0.000	0.000	0.000	0.000
173	A	173	HIS	0	-0.062	-0.040	20.440	-0.198	-0.198	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.020	0.013	24.536	-0.038	-0.038	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.970	0.988	26.249	9.015	9.015	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.890	0.939	22.345	11.981	11.981	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.011	0.028	22.472	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	178	GLY	0	-0.001	0.010	25.928	0.144	0.144	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.031	-0.013	25.495	0.137	0.137	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.933	0.971	28.642	8.065	8.065	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.042	0.020	27.989	-0.176	-0.176	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.037	-0.013	30.586	0.302	0.302	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.877	0.907	32.120	8.429	8.429	0.000	0.000	0.000	0.000
184	A	184	HIS	0	-0.041	-0.035	34.345	0.196	0.196	0.000	0.000	0.000	0.000
185	A	185	SER	0	0.003	0.003	37.004	-0.043	-0.043	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.028	-0.025	33.365	-0.093	-0.093	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.012	-0.006	35.453	0.230	0.230	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.020	0.009	36.546	0.126	0.126	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.776	-0.876	35.699	-8.239	-8.239	0.000	0.000	0.000	0.000
190	A	190	PRO	0	0.045	0.016	31.285	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.010	0.016	32.756	-0.159	-0.159	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.004	0.006	34.584	0.055	0.055	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.006	0.002	32.406	0.078	0.078	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.025	0.011	31.274	-0.017	-0.017	0.000	0.000	0.000	0.000
195	A	195	TYR	0	0.002	-0.004	32.765	0.068	0.068	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.848	-0.910	35.983	-7.535	-7.535	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.006	-0.001	32.114	0.072	0.072	0.000	0.000	0.000	0.000
198	A	198	ILE	0	0.025	0.014	31.884	0.010	0.010	0.000	0.000	0.000	0.000
199	A	199	GLN	0	-0.008	0.006	34.632	0.266	0.266	0.000	0.000	0.000	0.000
200	A	200	HIS	0	0.008	-0.002	34.790	0.260	0.260	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.006	-0.005	33.097	0.070	0.070	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.915	0.952	34.989	7.372	7.372	0.000	0.000	0.000	0.000
203	A	203	ALA	0	-0.032	-0.011	37.680	0.110	0.110	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.838	0.917	36.701	7.349	7.349	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.023	0.029	36.815	-0.035	-0.035	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.060	-0.027	30.635	-0.095	-0.095	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.789	-0.882	29.060	-8.849	-8.849	0.000	0.000	0.000	0.000
208	A	208	VAL	0	0.002	-0.001	24.520	-0.099	-0.099	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.002	-0.007	27.990	0.121	0.121	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.025	0.003	21.900	-0.250	-0.250	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.004	-0.010	25.281	0.206	0.206	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.762	-0.899	23.158	-12.519	-12.519	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.029	-0.038	24.194	0.385	0.385	0.000	0.000	0.000	0.000
214	A	214	ALA	0	0.039	0.031	24.458	-0.425	-0.425	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.019	0.010	23.054	-0.179	-0.179	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.823	0.879	23.873	9.966	9.966	0.000	0.000	0.000	0.000
217	A	217	SER	0	0.055	0.034	26.760	0.163	0.163	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.792	-0.886	30.190	-9.629	-9.629	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.017	0.003	32.994	0.099	0.099	0.000	0.000	0.000	0.000
220	A	220	ASN	0	-0.044	-0.039	35.194	0.341	0.341	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.885	0.943	35.024	8.461	8.461	0.000	0.000	0.000	0.000
222	A	222	ASN	0	0.034	0.017	30.443	-0.506	-0.506	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.043	0.023	24.962	0.190	0.190	0.000	0.000	0.000	0.000
224	A	224	MET	0	0.029	0.021	24.220	0.114	0.114	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.906	-0.959	29.295	-8.747	-8.747	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.866	-0.936	30.941	-8.410	-8.410	0.000	0.000	0.000	0.000
227	A	227	MET	0	-0.008	0.004	26.017	-0.011	-0.011	0.000	0.000	0.000	0.000
228	A	228	LYS	1	1.002	0.999	29.156	9.184	9.184	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.785	0.905	31.796	8.309	8.309	0.000	0.000	0.000	0.000
230	A	230	ILE	0	0.036	-0.001	29.016	0.204	0.204	0.000	0.000	0.000	0.000
231	A	231	ALA	0	0.059	0.045	29.408	0.151	0.151	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.896	0.947	31.122	8.394	8.394	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.033	-0.010	34.905	0.192	0.192	0.000	0.000	0.000	0.000
234	A	234	THR	0	-0.062	-0.070	31.269	0.080	0.080	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.864	0.953	32.448	7.957	7.957	0.000	0.000	0.000	0.000
236	A	236	PRO	0	-0.011	-0.003	27.182	0.056	0.056	0.000	0.000	0.000	0.000
237	A	237	ASN	0	0.012	0.021	27.381	0.127	0.127	0.000	0.000	0.000	0.000
238	A	238	LEU	0	0.001	0.009	20.230	-0.156	-0.156	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.021	-0.008	22.498	0.046	0.046	0.000	0.000	0.000	0.000
240	A	240	ILE	0	0.010	0.004	16.909	-0.383	-0.383	0.000	0.000	0.000	0.000
241	A	241	PHE	0	0.026	0.011	14.425	0.395	0.395	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.037	-0.018	14.089	-0.671	-0.671	0.000	0.000	0.000	0.000
243	A	243	GLY	0	0.006	-0.007	13.166	0.784	0.784	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.851	-0.934	11.034	-25.515	-25.515	0.000	0.000	0.000	0.000
245	A	245	ALA	0	0.020	0.002	6.541	0.464	0.464	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.010	-0.007	7.164	-1.642	-1.642	0.000	0.000	0.000	0.000
247	A	247	ALA	0	-0.033	0.001	9.789	0.948	0.948	0.000	0.000	0.000	0.000
248	A	248	GLY	0	0.053	0.021	11.160	1.327	1.327	0.000	0.000	0.000	0.000
249	A	249	ASN	0	-0.002	-0.005	11.981	0.134	0.134	0.000	0.000	0.000	0.000
250	A	250	ALA	0	-0.020	-0.018	15.170	1.491	1.491	0.000	0.000	0.000	0.000
251	A	251	ILE	0	-0.019	-0.011	10.668	1.162	1.162	0.000	0.000	0.000	0.000
252	A	252	VAL	0	0.043	0.019	14.299	0.668	0.668	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.809	-0.881	16.435	-12.563	-12.563	0.000	0.000	0.000	0.000
254	A	254	GLN	0	-0.043	-0.042	17.362	0.394	0.394	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.018	0.010	16.885	0.708	0.708	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.959	0.972	18.983	14.734	14.734	0.000	0.000	0.000	0.000
257	A	257	GLN	0	-0.031	-0.021	21.980	0.538	0.538	0.000	0.000	0.000	0.000
258	A	258	PHE	0	-0.024	-0.027	20.734	0.558	0.558	0.000	0.000	0.000	0.000
259	A	259	ASN	0	0.044	0.028	22.052	0.604	0.604	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.961	-0.966	23.966	-10.307	-10.307	0.000	0.000	0.000	0.000
261	A	261	ALA	0	-0.096	-0.039	26.813	0.501	0.501	0.000	0.000	0.000	0.000
262	A	262	VAL	0	-0.082	-0.076	26.439	0.514	0.514	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.985	1.012	24.913	10.462	10.462	0.000	0.000	0.000	0.000
264	A	264	ILE	0	-0.026	-0.018	18.774	0.048	0.048	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.839	-0.918	21.553	-11.186	-11.186	0.000	0.000	0.000	0.000
266	A	266	GLY	0	0.000	-0.010	17.452	-0.138	-0.138	0.000	0.000	0.000	0.000
267	A	267	ILE	0	-0.023	-0.001	12.202	0.164	0.164	0.000	0.000	0.000	0.000
268	A	268	ILE	0	-0.032	-0.014	11.482	-0.237	-0.237	0.000	0.000	0.000	0.000
269	A	269	LEU	0	0.022	0.023	7.783	0.179	0.179	0.000	0.000	0.000	0.000
270	A	270	THR	0	-0.025	-0.029	8.444	-1.173	-1.173	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.927	0.968	7.732	22.068	22.068	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.057	0.007	6.174	0.815	0.815	0.000	0.000	0.000	0.000
279	A	279	GLY	0	0.044	0.021	6.731	2.699	2.699	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.037	0.036	10.458	2.071	2.071	0.000	0.000	0.000	0.000
281	A	281	ALA	0	-0.031	-0.024	6.974	1.930	1.930	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.007	-0.005	8.898	1.319	1.319	0.000	0.000	0.000	0.000
283	A	283	SER	0	0.017	-0.002	10.193	2.185	2.185	0.000	0.000	0.000	0.000
284	A	284	ILE	0	-0.043	-0.024	11.479	1.404	1.404	0.000	0.000	0.000	0.000
285	A	285	SER	0	-0.050	-0.039	12.690	0.963	0.963	0.000	0.000	0.000	0.000
286	A	286	TYR	0	0.054	0.025	14.507	0.875	0.875	0.000	0.000	0.000	0.000
287	A	287	VAL	0	-0.024	-0.016	16.932	0.676	0.676	0.000	0.000	0.000	0.000
288	A	288	ILE	0	-0.082	-0.041	17.830	0.660	0.660	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.805	-0.859	19.163	-11.887	-11.887	0.000	0.000	0.000	0.000
290	A	290	ALA	0	0.008	0.018	18.009	0.530	0.530	0.000	0.000	0.000	0.000
291	A	291	PRO	0	-0.002	0.015	15.053	-0.944	-0.944	0.000	0.000	0.000	0.000
292	A	292	ILE	0	0.012	0.013	8.725	0.127	0.127	0.000	0.000	0.000	0.000
293	A	293	LEU	0	-0.032	-0.009	12.332	0.323	0.323	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.004	-0.023	10.870	0.341	0.341	0.000	0.000	0.000	0.000
295	A	295	VAL	0	0.007	0.001	5.451	-0.658	-0.658	0.000	0.000	0.000	0.000
296	A	296	GLY	0	-0.031	-0.011	7.839	1.013	1.013	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.085	0.036	6.095	-0.092	-0.092	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.040	-0.034	9.480	1.381	1.381	0.000	0.000	0.000	0.000
300	A	300	GLY	0	0.040	0.025	13.233	1.165	1.165	0.000	0.000	0.000	0.000
301	A	301	TYR	0	0.006	-0.004	13.797	-0.498	-0.498	0.000	0.000	0.000	0.000
302	A	302	ASP	-1	-0.860	-0.929	14.120	-14.930	-14.930	0.000	0.000	0.000	0.000
303	A	303	ASP	-1	-0.861	-0.906	9.619	-21.309	-21.309	0.000	0.000	0.000	0.000
304	A	304	LEU	0	-0.068	-0.020	9.167	-1.648	-1.648	0.000	0.000	0.000	0.000
305	A	305	ARG	1	0.892	0.929	7.484	23.522	23.522	0.000	0.000	0.000	0.000
306	A	306	PRO	0	0.020	-0.002	9.932	-0.429	-0.429	0.000	0.000	0.000	0.000
307	A	307	PHE	0	-0.021	-0.008	6.830	-1.240	-1.240	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.936	-0.959	8.640	-18.121	-18.121	0.000	0.000	0.000	0.000
309	A	309	LYS	1	0.810	0.895	8.189	15.179	15.179	0.000	0.000	0.000	0.000
310	A	310	GLU	-1	-0.838	-0.935	9.162	-19.246	-19.246	0.000	0.000	0.000	0.000
313	A	313	LEU	0	0.011	0.004	5.622	-2.995	-2.995	0.000	0.000	0.000	0.000
314	A	314	GLU	-1	-0.850	-0.922	7.806	-24.450	-24.450	0.000	0.000	0.000	0.000
317	A	317	PHE	0	-0.042	-0.034	6.585	-1.351	-1.351	0.000	0.000	0.000	0.000
318	A	318	GLY	-1	-0.935	-0.951	8.784	-25.324	-25.324	0.000	0.000	0.000	0.000

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