FMO DATABASE

FMODB ID: 1YZ8Z

Calculation Name: 6Z3P-A-Other547

Preferred Name:

Target Type:

Ligand Name: sphingosine

Ligand 3-letter code: SPH

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6Z3P

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: ElectronMicroscopy

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	296
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3460534.199729
FMO2-HF: Nuclear repulsion	3344176.912958
FMO2-HF: Total energy	-116357.28677
FMO2-MP2: Total energy	-116690.643477

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:2:ASP)

Summations of interaction energy for fragment #1(A:2: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.
-1.995	5.512	0.529	-3.533	-4.503	0.001

Interaction energy analysis for fragmet #1(A:2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.045 / q_NPA : -0.028

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	4	VAL	0	0.044	0.044	3.847	-1.975	2.557	-0.034	-2.256	-2.243	-0.003
4	A	5	ALA	0	0.064	0.013	4.983	0.028	0.100	-0.001	-0.002	-0.069	0.000
6	A	7	MET	0	-0.036	-0.027	2.588	0.425	2.582	0.539	-1.022	-1.674	0.006
7	A	8	ILE	0	-0.086	-0.030	3.654	0.597	1.290	0.026	-0.244	-0.474	-0.002
8	A	9	GLU	-1	-0.919	-0.956	4.550	0.505	0.558	-0.001	-0.009	-0.043	0.000
5	A	6	ASP	-1	-0.870	-0.936	7.069	1.000	1.000	0.000	0.000	0.000	0.000
9	A	10	SER	0	-0.013	0.010	6.150	-0.293	-0.293	0.000	0.000	0.000	0.000
10	A	11	SER	0	-0.014	-0.019	7.798	-0.139	-0.139	0.000	0.000	0.000	0.000
11	A	12	ILE	0	-0.026	-0.021	7.591	-0.450	-0.450	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.009	0.006	8.392	0.946	0.946	0.000	0.000	0.000	0.000
13	A	14	ASN	0	-0.018	-0.005	10.513	-0.303	-0.303	0.000	0.000	0.000	0.000
14	A	15	SER	0	0.009	0.004	12.658	-0.293	-0.293	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.019	0.005	15.663	-0.266	-0.266	0.000	0.000	0.000	0.000
16	A	17	SER	0	0.015	-0.005	18.166	-0.045	-0.045	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.949	0.981	19.593	-1.096	-1.096	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.015	0.003	22.065	-0.032	-0.032	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.015	-0.011	25.738	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.024	-0.009	28.148	-0.052	-0.052	0.000	0.000	0.000	0.000
21	A	22	GLN	0	0.022	0.012	29.983	0.073	0.073	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.016	0.000	32.189	-0.028	-0.028	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.020	0.001	34.989	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	25	PRO	0	-0.030	-0.010	38.074	0.002	0.002	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.064	0.033	41.341	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	27	PRO	0	-0.009	0.011	44.105	0.003	0.003	0.000	0.000	0.000	0.000
27	A	28	THR	0	-0.016	-0.013	46.918	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.018	0.016	48.157	0.010	0.010	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.025	-0.010	46.240	0.006	0.006	0.000	0.000	0.000	0.000
30	A	31	ASN	0	0.007	-0.001	49.478	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	32	THR	0	0.016	0.026	51.428	0.004	0.004	0.000	0.000	0.000	0.000
32	A	33	GLN	0	-0.012	-0.018	50.730	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	34	VAL	0	-0.027	-0.014	54.069	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	35	SER	0	0.003	-0.012	54.950	0.001	0.001	0.000	0.000	0.000	0.000
35	A	36	SER	0	0.021	0.003	56.811	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	37	HIS	0	-0.038	-0.018	57.693	0.001	0.001	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.816	0.916	51.469	-0.144	-0.144	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.015	-0.025	57.109	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.876	-0.933	52.737	0.117	0.117	0.000	0.000	0.000	0.000
40	A	41	THR	0	-0.015	-0.021	53.150	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	42	GLY	0	-0.011	0.005	49.210	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.897	-0.931	47.592	0.157	0.157	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.036	-0.001	47.753	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	45	PRO	0	0.032	0.026	47.551	0.009	0.009	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.039	0.020	48.617	0.008	0.008	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.095	-0.034	48.679	0.002	0.002	0.000	0.000	0.000	0.000
47	A	48	GLN	0	-0.015	-0.028	44.279	0.016	0.016	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.022	0.009	42.193	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.008	0.007	42.234	0.014	0.014	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.907	-0.962	41.391	0.264	0.264	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.051	-0.020	36.618	0.018	0.018	0.000	0.000	0.000	0.000
52	A	53	GLY	0	-0.026	-0.007	36.951	0.026	0.026	0.000	0.000	0.000	0.000
53	A	54	ALA	0	-0.050	-0.017	37.756	0.014	0.014	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.029	-0.022	39.169	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	56	SER	0	0.011	0.004	41.939	0.002	0.002	0.000	0.000	0.000	0.000
56	A	57	ASN	0	0.001	0.000	41.255	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	58	THR	0	-0.019	-0.010	44.272	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.019	-0.021	47.982	0.009	0.009	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.882	-0.929	50.034	0.173	0.173	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.819	-0.901	51.683	0.172	0.172	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.104	-0.073	50.509	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	63	MET	0	-0.040	-0.011	52.602	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	64	ILE	0	-0.046	-0.022	55.297	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.837	-0.903	57.368	0.110	0.110	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.041	0.001	55.841	0.000	0.000	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.909	0.944	58.721	-0.131	-0.131	0.000	0.000	0.000	0.000
67	A	68	CYS	0	0.016	0.002	57.158	0.007	0.007	0.000	0.000	0.000	0.000
68	A	69	VAL	0	-0.030	-0.017	56.668	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.010	0.012	54.863	0.006	0.006	0.000	0.000	0.000	0.000
70	A	71	ASN	0	0.000	-0.002	52.748	0.001	0.001	0.000	0.000	0.000	0.000
71	A	72	SER	0	0.017	0.002	53.158	0.006	0.006	0.000	0.000	0.000	0.000
72	A	73	HIS	0	-0.006	0.000	53.777	0.006	0.006	0.000	0.000	0.000	0.000
73	A	74	SER	0	0.041	0.012	51.279	0.011	0.011	0.000	0.000	0.000	0.000
74	A	75	THR	0	0.020	-0.002	46.286	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.018	0.010	47.687	0.012	0.012	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.929	-0.948	48.486	0.233	0.233	0.000	0.000	0.000	0.000
77	A	78	THR	0	-0.027	-0.022	47.148	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	THR	0	-0.030	-0.016	44.217	0.019	0.019	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.020	-0.004	39.551	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	81	ASP	-1	-0.757	-0.883	44.054	0.341	0.341	0.000	0.000	0.000	0.000
81	A	82	SER	0	-0.023	-0.005	46.082	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	83	PHE	0	0.031	0.030	46.665	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	84	PHE	0	-0.001	-0.019	43.442	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.036	-0.020	47.463	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.864	0.916	49.542	-0.252	-0.252	0.000	0.000	0.000	0.000
86	A	87	ALA	0	-0.007	0.004	52.237	0.008	0.008	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.019	0.004	53.615	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.054	-0.017	54.146	0.005	0.005	0.000	0.000	0.000	0.000
89	A	90	VAL	0	-0.027	-0.019	50.470	0.006	0.006	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.037	0.006	53.408	0.005	0.005	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-1.004	-1.001	55.509	0.191	0.191	0.000	0.000	0.000	0.000
92	A	93	ILE	0	0.023	0.013	56.598	0.005	0.005	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.850	-0.919	60.686	0.162	0.162	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.037	-0.014	62.772	0.003	0.003	0.000	0.000	0.000	0.000
95	A	96	PRO	0	0.036	0.018	66.113	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.034	-0.019	69.456	0.001	0.001	0.000	0.000	0.000	0.000
97	A	98	GLU	-1	-0.821	-0.900	72.001	0.134	0.134	0.000	0.000	0.000	0.000
98	A	99	GLY	0	-0.005	-0.009	70.609	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	100	THR	0	0.010	-0.011	66.578	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.034	0.001	62.762	0.002	0.002	0.000	0.000	0.000	0.000
101	A	102	ASN	0	-0.005	-0.015	61.391	0.007	0.007	0.000	0.000	0.000	0.000
102	A	103	PRO	0	0.019	0.025	64.826	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	ASN	0	-0.008	-0.008	64.795	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	105	GLY	0	0.029	0.018	66.676	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	106	TYR	0	-0.068	-0.043	59.378	0.002	0.002	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.037	0.025	59.851	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	108	ASN	0	-0.011	0.000	54.782	0.008	0.008	0.000	0.000	0.000	0.000
108	A	109	TRP	0	0.015	0.008	51.037	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.828	-0.908	49.045	0.289	0.289	0.000	0.000	0.000	0.000
110	A	111	ILE	0	-0.062	-0.032	47.007	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.795	-0.876	46.800	0.331	0.331	0.000	0.000	0.000	0.000
112	A	113	ILE	0	-0.016	-0.014	45.308	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	114	THR	0	-0.049	-0.055	46.175	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.021	0.006	49.425	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	116	TYR	0	0.010	0.014	52.677	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.019	-0.001	52.731	0.009	0.009	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.002	-0.001	52.631	0.009	0.009	0.000	0.000	0.000	0.000
118	A	119	MET	0	0.038	0.031	49.131	0.009	0.009	0.000	0.000	0.000	0.000
119	A	120	ARG	1	0.783	0.876	47.542	-0.291	-0.291	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.887	0.933	47.616	-0.252	-0.252	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.839	0.926	48.169	-0.272	-0.272	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.000	-0.005	44.141	0.011	0.011	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.788	-0.876	43.194	0.348	0.348	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.000	0.016	43.454	0.002	0.002	0.000	0.000	0.000	0.000
125	A	126	PHE	0	0.005	-0.010	38.879	0.009	0.009	0.000	0.000	0.000	0.000
126	A	127	THR	0	-0.030	-0.013	35.764	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	128	TYR	0	0.013	-0.004	31.662	0.013	0.013	0.000	0.000	0.000	0.000
128	A	129	MET	0	-0.030	0.002	36.495	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.893	0.954	33.229	-0.582	-0.582	0.000	0.000	0.000	0.000
130	A	131	PHE	0	0.006	-0.005	37.574	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	132	ASP	-1	-0.775	-0.855	40.695	0.414	0.414	0.000	0.000	0.000	0.000
132	A	133	ALA	0	0.005	-0.010	42.958	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.827	-0.905	46.324	0.257	0.257	0.000	0.000	0.000	0.000
134	A	135	PHE	0	0.015	0.009	47.370	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	136	THR	0	0.013	-0.001	52.367	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	137	PHE	0	0.000	-0.004	53.302	0.002	0.002	0.000	0.000	0.000	0.000
137	A	138	VAL	0	0.008	-0.001	58.629	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.006	0.005	62.036	0.001	0.001	0.000	0.000	0.000	0.000
139	A	140	CYS	0	-0.053	-0.018	64.439	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	141	THR	0	0.047	0.028	67.965	0.002	0.002	0.000	0.000	0.000	0.000
141	A	142	PRO	0	0.035	0.016	69.382	0.002	0.002	0.000	0.000	0.000	0.000
142	A	143	THR	0	-0.038	-0.017	70.419	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.005	0.001	70.156	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	145	GLN	0	-0.041	-0.013	71.228	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	VAL	0	0.049	0.029	69.918	0.004	0.004	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.022	0.010	71.613	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	148	PRO	0	0.000	0.000	71.676	0.004	0.004	0.000	0.000	0.000	0.000
148	A	149	GLN	0	-0.016	-0.002	68.419	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.003	0.006	65.280	0.003	0.003	0.000	0.000	0.000	0.000
150	A	151	LEU	0	0.005	0.004	62.708	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	152	GLN	0	0.014	0.012	57.872	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	153	TYR	0	0.023	0.007	56.350	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	MET	0	0.002	0.037	53.222	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	155	PHE	0	-0.039	-0.008	44.866	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	156	VAL	0	0.019	0.008	49.260	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	157	PRO	0	0.037	0.019	43.909	0.006	0.006	0.000	0.000	0.000	0.000
157	A	158	PRO	0	0.016	0.002	41.729	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	159	GLY	0	-0.001	-0.001	43.294	0.013	0.013	0.000	0.000	0.000	0.000
159	A	160	ALA	0	-0.028	0.003	45.124	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	161	PRO	0	-0.013	-0.011	47.998	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.900	0.945	49.133	-0.288	-0.288	0.000	0.000	0.000	0.000
162	A	163	PRO	0	0.006	0.020	53.287	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.840	-0.927	56.361	0.210	0.210	0.000	0.000	0.000	0.000
164	A	165	SER	0	-0.014	-0.010	59.345	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.858	0.940	61.680	-0.147	-0.147	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.835	-0.921	63.829	0.156	0.156	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.030	-0.003	59.217	0.002	0.002	0.000	0.000	0.000	0.000
168	A	169	LEU	0	0.051	0.013	56.195	0.002	0.002	0.000	0.000	0.000	0.000
169	A	170	ALA	0	0.036	0.023	54.888	0.002	0.002	0.000	0.000	0.000	0.000
170	A	171	TRP	0	-0.013	-0.031	55.842	0.008	0.008	0.000	0.000	0.000	0.000
171	A	172	GLN	0	-0.015	-0.018	57.653	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	173	THR	0	-0.033	-0.025	54.162	0.001	0.001	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.007	0.010	53.495	0.003	0.003	0.000	0.000	0.000	0.000
174	A	175	THR	0	-0.045	-0.024	47.307	0.003	0.003	0.000	0.000	0.000	0.000
175	A	176	ASN	0	0.008	0.000	48.968	0.020	0.020	0.000	0.000	0.000	0.000
176	A	177	PRO	0	0.006	0.019	48.059	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	178	SER	0	-0.021	-0.038	51.137	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	179	VAL	0	-0.007	-0.007	54.753	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	180	PHE	0	0.017	0.010	57.467	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	181	VAL	0	-0.001	0.002	61.239	0.000	0.000	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.850	0.914	63.358	-0.155	-0.155	0.000	0.000	0.000	0.000
182	A	183	LEU	0	0.010	0.002	66.268	0.002	0.002	0.000	0.000	0.000	0.000
183	A	184	THR	0	-0.011	-0.005	67.902	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.837	-0.895	65.507	0.154	0.154	0.000	0.000	0.000	0.000
185	A	186	PRO	0	0.010	-0.007	63.354	0.001	0.001	0.000	0.000	0.000	0.000
186	A	187	PRO	0	-0.013	0.008	61.105	0.003	0.003	0.000	0.000	0.000	0.000
187	A	188	ALA	0	0.041	0.026	58.402	0.004	0.004	0.000	0.000	0.000	0.000
188	A	189	GLN	0	-0.024	-0.024	54.311	0.004	0.004	0.000	0.000	0.000	0.000
189	A	190	VAL	0	0.008	0.011	51.117	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.037	-0.017	47.584	0.002	0.002	0.000	0.000	0.000	0.000
191	A	192	VAL	0	-0.009	-0.006	44.638	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	193	PRO	0	0.032	0.020	40.882	0.002	0.002	0.000	0.000	0.000	0.000
193	A	194	PHE	0	-0.025	-0.012	34.789	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	195	MET	0	-0.043	-0.025	38.570	0.008	0.008	0.000	0.000	0.000	0.000
195	A	196	SER	0	-0.009	-0.016	35.599	0.011	0.011	0.000	0.000	0.000	0.000
196	A	197	PRO	0	-0.008	0.002	33.487	0.016	0.016	0.000	0.000	0.000	0.000
197	A	198	ALA	0	0.019	0.031	31.149	0.056	0.056	0.000	0.000	0.000	0.000
198	A	199	SER	0	0.007	-0.019	28.944	-0.012	-0.012	0.000	0.000	0.000	0.000
199	A	200	ALA	0	-0.052	-0.036	31.474	-0.028	-0.028	0.000	0.000	0.000	0.000
200	A	201	TYR	0	0.023	0.012	34.698	0.013	0.013	0.000	0.000	0.000	0.000
201	A	202	GLN	0	0.012	-0.013	34.108	0.027	0.027	0.000	0.000	0.000	0.000
202	A	203	TRP	0	0.015	0.002	37.848	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	204	PHE	0	0.009	0.004	38.633	-0.020	-0.020	0.000	0.000	0.000	0.000
204	A	205	TYR	0	-0.059	-0.037	33.472	0.043	0.043	0.000	0.000	0.000	0.000
205	A	206	ASP	-1	-0.862	-0.897	34.966	0.469	0.469	0.000	0.000	0.000	0.000
206	A	207	GLY	0	0.051	0.024	34.638	0.037	0.037	0.000	0.000	0.000	0.000
207	A	208	TYR	0	0.033	0.009	35.961	-0.024	-0.024	0.000	0.000	0.000	0.000
208	A	209	PRO	0	-0.019	0.013	35.646	0.037	0.037	0.000	0.000	0.000	0.000
209	A	210	THR	0	-0.001	0.007	35.808	0.023	0.023	0.000	0.000	0.000	0.000
210	A	211	PHE	0	0.022	0.005	29.609	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	212	GLY	0	0.011	0.005	35.403	-0.023	-0.023	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-0.896	-0.951	37.834	0.320	0.320	0.000	0.000	0.000	0.000
213	A	214	HIS	1	0.846	0.927	36.598	-0.446	-0.446	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.876	0.947	41.877	-0.293	-0.293	0.000	0.000	0.000	0.000
215	A	216	GLN	0	0.055	0.029	45.484	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-0.885	-0.946	48.298	0.271	0.271	0.000	0.000	0.000	0.000
217	A	218	LYS	1	0.807	0.893	43.862	-0.333	-0.333	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.796	-0.901	44.651	0.322	0.322	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.088	-0.041	44.984	0.013	0.013	0.000	0.000	0.000	0.000
220	A	221	GLU	-1	-0.869	-0.937	41.200	0.376	0.376	0.000	0.000	0.000	0.000
221	A	222	TYR	0	-0.049	-0.053	38.579	0.015	0.015	0.000	0.000	0.000	0.000
222	A	223	GLY	0	-0.025	-0.002	39.887	-0.016	-0.016	0.000	0.000	0.000	0.000
223	A	224	ALA	0	-0.036	-0.017	40.708	0.006	0.006	0.000	0.000	0.000	0.000
224	A	225	CYS	0	-0.025	-0.012	35.794	0.024	0.024	0.000	0.000	0.000	0.000
225	A	226	PRO	0	0.049	-0.005	36.365	-0.014	-0.014	0.000	0.000	0.000	0.000
226	A	227	ASN	0	0.007	-0.001	32.905	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	228	ASN	0	0.031	0.008	36.784	0.017	0.017	0.000	0.000	0.000	0.000
228	A	229	MET	0	-0.045	0.003	40.161	-0.023	-0.023	0.000	0.000	0.000	0.000
229	A	230	MET	0	0.000	0.019	39.243	0.001	0.001	0.000	0.000	0.000	0.000
230	A	231	GLY	0	0.023	0.024	43.398	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	232	THR	0	-0.050	-0.041	46.320	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	233	PHE	0	-0.003	0.006	50.126	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	SER	0	0.016	-0.008	52.672	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	235	VAL	0	-0.023	-0.015	55.862	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	236	ARG	1	0.860	0.925	59.337	-0.183	-0.183	0.000	0.000	0.000	0.000
236	A	237	THR	0	-0.017	-0.009	62.624	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	238	VAL	0	-0.035	-0.022	63.774	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	239	GLY	0	0.022	0.001	66.341	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	240	SER	0	0.010	0.010	68.214	0.003	0.003	0.000	0.000	0.000	0.000
240	A	241	SER	0	-0.025	-0.002	70.227	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	242	LYS	1	0.826	0.900	70.925	-0.135	-0.135	0.000	0.000	0.000	0.000
242	A	243	SER	0	-0.005	-0.019	70.185	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	244	LYS	1	0.989	0.980	72.197	-0.125	-0.125	0.000	0.000	0.000	0.000
244	A	245	TYR	0	0.007	-0.005	72.143	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	246	ALA	0	0.025	0.034	70.666	0.003	0.003	0.000	0.000	0.000	0.000
246	A	247	LEU	0	-0.045	-0.040	66.806	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	248	VAL	0	0.016	0.016	63.918	0.003	0.003	0.000	0.000	0.000	0.000
248	A	249	VAL	0	-0.020	-0.015	59.675	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	250	ARG	1	0.952	0.974	59.700	-0.174	-0.174	0.000	0.000	0.000	0.000
250	A	251	ILE	0	0.025	0.019	53.305	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	252	TYR	0	0.015	-0.003	55.204	0.003	0.003	0.000	0.000	0.000	0.000
252	A	253	MET	0	0.001	0.006	46.902	0.007	0.007	0.000	0.000	0.000	0.000
253	A	254	ARG	1	0.849	0.921	50.191	-0.268	-0.268	0.000	0.000	0.000	0.000
254	A	255	MET	0	-0.035	-0.002	44.835	0.010	0.010	0.000	0.000	0.000	0.000
255	A	256	LYS	1	0.872	0.929	45.103	-0.304	-0.304	0.000	0.000	0.000	0.000
256	A	257	HIS	1	0.847	0.899	40.655	-0.352	-0.352	0.000	0.000	0.000	0.000
257	A	258	VAL	0	-0.029	-0.009	40.139	0.026	0.026	0.000	0.000	0.000	0.000
258	A	259	ARG	1	0.945	0.977	31.324	-0.593	-0.593	0.000	0.000	0.000	0.000
259	A	260	ALA	0	0.009	0.007	37.484	0.001	0.001	0.000	0.000	0.000	0.000
260	A	261	TRP	0	-0.005	-0.012	31.327	0.003	0.003	0.000	0.000	0.000	0.000
261	A	262	ILE	0	0.036	0.013	31.409	-0.014	-0.014	0.000	0.000	0.000	0.000
262	A	263	PRO	0	0.045	0.037	35.535	-0.013	-0.013	0.000	0.000	0.000	0.000
263	A	264	ARG	1	0.869	0.946	38.132	-0.425	-0.425	0.000	0.000	0.000	0.000
264	A	265	PRO	0	0.029	0.006	41.182	-0.015	-0.015	0.000	0.000	0.000	0.000
265	A	266	MET	0	-0.003	0.010	44.678	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	267	ARG	1	0.772	0.865	47.445	-0.290	-0.290	0.000	0.000	0.000	0.000
267	A	268	ASN	0	0.044	0.015	49.570	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	269	GLN	0	0.024	0.012	52.070	-0.018	-0.018	0.000	0.000	0.000	0.000
269	A	270	ASN	0	0.032	0.011	53.317	0.009	0.009	0.000	0.000	0.000	0.000
270	A	271	TYR	0	-0.053	-0.053	48.373	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	272	LEU	0	-0.007	0.014	53.438	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	273	PHE	0	0.024	0.007	51.766	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	274	LYS	1	0.955	0.982	50.185	-0.253	-0.253	0.000	0.000	0.000	0.000
274	A	275	ALA	0	0.010	0.006	45.927	0.000	0.000	0.000	0.000	0.000	0.000
275	A	276	ASN	0	0.073	0.037	46.155	0.018	0.018	0.000	0.000	0.000	0.000
276	A	277	PRO	0	0.027	0.026	44.295	-0.013	-0.013	0.000	0.000	0.000	0.000
277	A	278	ASN	0	0.049	0.037	47.364	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	279	TYR	0	-0.011	-0.007	49.208	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	280	ALA	0	0.037	0.019	53.259	0.000	0.000	0.000	0.000	0.000	0.000
280	A	281	GLY	0	0.030	0.012	55.413	0.000	0.000	0.000	0.000	0.000	0.000
281	A	282	ASP	-1	-0.875	-0.932	56.230	0.188	0.188	0.000	0.000	0.000	0.000
282	A	283	SER	0	-0.088	-0.063	58.585	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	284	ILE	0	-0.038	0.001	53.930	0.004	0.004	0.000	0.000	0.000	0.000
284	A	285	LYS	1	0.907	0.982	56.626	-0.223	-0.223	0.000	0.000	0.000	0.000
285	A	286	PRO	0	0.051	0.023	56.351	0.011	0.011	0.000	0.000	0.000	0.000
286	A	287	THR	0	-0.013	-0.029	52.427	0.001	0.001	0.000	0.000	0.000	0.000
287	A	288	GLY	0	0.011	0.014	55.452	0.003	0.003	0.000	0.000	0.000	0.000
288	A	289	THR	0	-0.003	0.011	58.584	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	290	SER	0	-0.029	-0.024	61.230	0.004	0.004	0.000	0.000	0.000	0.000
290	A	291	ARG	1	0.923	0.981	62.227	-0.154	-0.154	0.000	0.000	0.000	0.000
291	A	292	ASN	0	0.030	0.012	66.036	0.004	0.004	0.000	0.000	0.000	0.000
292	A	293	ALA	0	0.040	0.017	67.105	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	294	ILE	0	-0.003	-0.007	60.481	0.001	0.001	0.000	0.000	0.000	0.000
294	A	295	THR	0	-0.011	-0.024	64.822	0.003	0.003	0.000	0.000	0.000	0.000
295	A	296	THR	0	-0.064	-0.018	67.577	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	297	LEU	-1	-0.875	-0.925	64.593	0.136	0.136	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ASP)