FMO DATABASE

FMODB ID: LR679

Calculation Name: 3F7D-A-Xray547

Preferred Name:

Target Type:

Ligand Name: (2s)-2-{[(1r)-1-hydroxyhexadecyl]oxy}-3-{[(1r)-1-hydroxyoctadecyl]oxy}propyl 2-(trimethylammonio)ethyl phosphate | s-dimethylarsinoyl-cysteine

Ligand 3-letter code: P42 | CAF

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3F7D

Chain ID: A

ChEMBL ID:

UniProt ID: O70343

Base Structure: X-ray

Registration Date: 2025-10-06

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	240
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3153008.960199
FMO2-HF: Nuclear repulsion	3056273.056374
FMO2-HF: Total energy	-96735.903826
FMO2-MP2: Total energy	-97016.730831

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:222:PRO)

Summations of interaction energy for fragment #1(A:222:PRO)

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.
-175.425	-166.36	4.952	-5.808	-8.209	-0.06

Interaction energy analysis for fragmet #1(A:222:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.835 / q_NPA : 0.910

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	224	VAL	0	0.066	0.034	3.421	-3.963	-1.840	0.010	-1.058	-1.074	-0.003
187	A	408	SER	0	-0.057	-0.044	2.453	-5.618	-5.183	0.692	-0.358	-0.769	-0.001
188	A	409	HIS	0	-0.079	-0.056	2.551	-29.329	-22.927	4.248	-4.394	-6.257	-0.056
189	A	410	TYR	0	-0.030	-0.029	3.819	2.205	2.310	0.002	0.002	-0.109	0.000
4	A	225	PRO	0	0.020	0.025	5.879	3.425	3.425	0.000	0.000	0.000	0.000
5	A	226	GLU	-1	-0.819	-0.895	9.177	-20.366	-20.366	0.000	0.000	0.000	0.000
6	A	227	LEU	0	0.007	0.006	12.312	0.745	0.745	0.000	0.000	0.000	0.000
7	A	228	ILE	0	0.026	0.007	8.923	1.060	1.060	0.000	0.000	0.000	0.000
8	A	229	LEU	0	-0.018	-0.008	8.735	0.680	0.680	0.000	0.000	0.000	0.000
9	A	230	GLN	0	-0.061	-0.047	12.366	1.910	1.910	0.000	0.000	0.000	0.000
10	A	231	LEU	0	0.000	-0.009	14.956	0.954	0.954	0.000	0.000	0.000	0.000
11	A	232	LEU	0	-0.027	-0.019	10.800	0.939	0.939	0.000	0.000	0.000	0.000
12	A	233	GLN	0	-0.055	-0.018	15.307	1.437	1.437	0.000	0.000	0.000	0.000
13	A	234	LEU	0	-0.026	0.003	17.998	1.029	1.029	0.000	0.000	0.000	0.000
14	A	235	GLU	-1	-0.820	-0.887	17.455	-14.529	-14.529	0.000	0.000	0.000	0.000
15	A	236	PRO	0	-0.048	-0.013	20.216	0.131	0.131	0.000	0.000	0.000	0.000
16	A	237	GLU	-1	-0.857	-0.920	22.076	-12.888	-12.888	0.000	0.000	0.000	0.000
17	A	238	GLU	-1	-0.905	-0.961	22.756	-12.725	-12.725	0.000	0.000	0.000	0.000
18	A	239	ASP	-1	-0.793	-0.876	24.499	-10.105	-10.105	0.000	0.000	0.000	0.000
19	A	240	GLN	0	-0.039	-0.029	26.614	0.647	0.647	0.000	0.000	0.000	0.000
20	A	241	VAL	0	-0.021	-0.006	26.012	0.430	0.430	0.000	0.000	0.000	0.000
21	A	242	ARG	1	0.858	0.910	28.585	10.486	10.486	0.000	0.000	0.000	0.000
22	A	243	ALA	0	-0.026	-0.017	30.472	0.417	0.417	0.000	0.000	0.000	0.000
23	A	244	ARG	1	0.860	0.923	32.041	9.800	9.800	0.000	0.000	0.000	0.000
24	A	245	ILE	0	0.007	0.008	30.670	0.337	0.337	0.000	0.000	0.000	0.000
25	A	246	VAL	0	-0.005	-0.018	34.063	0.307	0.307	0.000	0.000	0.000	0.000
26	A	247	GLY	0	-0.021	-0.008	36.354	0.270	0.270	0.000	0.000	0.000	0.000
27	A	248	CYS	0	-0.020	-0.008	37.361	0.219	0.219	0.000	0.000	0.000	0.000
28	A	249	LEU	0	-0.101	-0.046	36.375	0.208	0.208	0.000	0.000	0.000	0.000
29	A	250	GLN	0	-0.039	-0.021	40.014	0.156	0.156	0.000	0.000	0.000	0.000
30	A	251	GLU	-1	-0.912	-0.937	42.510	-7.139	-7.139	0.000	0.000	0.000	0.000
31	A	252	PRO	0	-0.044	-0.033	45.071	0.058	0.058	0.000	0.000	0.000	0.000
32	A	253	ALA	0	0.056	0.036	47.110	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	254	LYS	1	0.919	0.959	47.106	6.853	6.853	0.000	0.000	0.000	0.000
34	A	255	SER	0	0.029	0.018	49.010	0.048	0.048	0.000	0.000	0.000	0.000
35	A	256	ARG	1	0.872	0.921	50.783	5.828	5.828	0.000	0.000	0.000	0.000
36	A	257	SER	0	-0.001	-0.015	52.683	0.146	0.146	0.000	0.000	0.000	0.000
37	A	258	ASP	-1	-0.848	-0.904	46.855	-6.850	-6.850	0.000	0.000	0.000	0.000
38	A	259	GLN	0	0.026	0.031	47.890	-0.170	-0.170	0.000	0.000	0.000	0.000
39	A	260	PRO	0	-0.031	-0.005	47.943	-0.122	-0.122	0.000	0.000	0.000	0.000
40	A	261	ALA	0	0.034	0.018	46.100	-0.111	-0.111	0.000	0.000	0.000	0.000
41	A	262	PRO	0	0.036	0.010	42.053	0.112	0.112	0.000	0.000	0.000	0.000
42	A	263	PHE	0	0.015	-0.006	41.163	-0.145	-0.145	0.000	0.000	0.000	0.000
43	A	264	SER	0	0.008	-0.010	42.066	-0.197	-0.197	0.000	0.000	0.000	0.000
44	A	265	LEU	0	-0.003	0.000	39.386	-0.087	-0.087	0.000	0.000	0.000	0.000
45	A	266	LEU	0	0.062	0.013	36.862	-0.177	-0.177	0.000	0.000	0.000	0.000
46	A	267	CYS	0	-0.027	0.003	37.366	-0.265	-0.265	0.000	0.000	0.000	0.000
47	A	268	ARG	1	0.956	0.968	38.344	7.201	7.201	0.000	0.000	0.000	0.000
48	A	269	MET	0	-0.005	0.019	33.431	-0.159	-0.159	0.000	0.000	0.000	0.000
49	A	270	ALA	0	0.024	0.028	33.399	-0.309	-0.309	0.000	0.000	0.000	0.000
50	A	271	ASP	-1	-0.813	-0.918	33.580	-8.542	-8.542	0.000	0.000	0.000	0.000
51	A	272	GLN	0	0.060	0.034	34.753	-0.362	-0.362	0.000	0.000	0.000	0.000
52	A	273	THR	0	0.012	-0.011	28.871	-0.319	-0.319	0.000	0.000	0.000	0.000
53	A	274	PHE	0	0.042	0.003	30.040	-0.348	-0.348	0.000	0.000	0.000	0.000
54	A	275	ILE	0	0.011	0.009	31.063	-0.210	-0.210	0.000	0.000	0.000	0.000
55	A	276	SER	0	0.001	-0.006	28.768	-0.088	-0.088	0.000	0.000	0.000	0.000
56	A	277	ILE	0	-0.023	0.003	26.074	-0.441	-0.441	0.000	0.000	0.000	0.000
57	A	278	VAL	0	0.014	0.012	27.353	-0.287	-0.287	0.000	0.000	0.000	0.000
58	A	279	ASP	-1	-0.871	-0.949	29.387	-9.962	-9.962	0.000	0.000	0.000	0.000
59	A	280	TRP	0	-0.050	-0.028	20.063	0.032	0.032	0.000	0.000	0.000	0.000
60	A	281	ALA	0	0.048	0.019	24.822	-0.375	-0.375	0.000	0.000	0.000	0.000
61	A	282	ARG	1	0.876	0.927	26.360	9.486	9.486	0.000	0.000	0.000	0.000
62	A	283	ARG	1	0.846	0.928	23.684	12.607	12.607	0.000	0.000	0.000	0.000
63	A	284	CYS	0	-0.033	-0.011	22.395	-0.627	-0.627	0.000	0.000	0.000	0.000
64	A	285	MET	0	-0.048	-0.017	18.296	0.668	0.668	0.000	0.000	0.000	0.000
65	A	286	VAL	0	0.050	0.016	22.145	0.323	0.323	0.000	0.000	0.000	0.000
66	A	287	PHE	0	0.024	0.013	24.669	0.469	0.469	0.000	0.000	0.000	0.000
67	A	288	LYS	1	0.875	0.944	24.946	12.637	12.637	0.000	0.000	0.000	0.000
68	A	289	GLU	-1	-0.935	-0.963	27.053	-10.784	-10.784	0.000	0.000	0.000	0.000
69	A	290	LEU	0	-0.066	-0.014	28.240	0.326	0.326	0.000	0.000	0.000	0.000
70	A	291	GLU	-1	-0.849	-0.928	31.465	-8.904	-8.904	0.000	0.000	0.000	0.000
71	A	292	VAL	0	0.024	-0.009	34.437	-0.081	-0.081	0.000	0.000	0.000	0.000
72	A	293	ALA	0	0.005	0.007	35.990	-0.026	-0.026	0.000	0.000	0.000	0.000
73	A	294	ASP	-1	-0.706	-0.840	32.261	-9.070	-9.070	0.000	0.000	0.000	0.000
74	A	295	GLN	0	-0.054	-0.023	30.838	0.004	0.004	0.000	0.000	0.000	0.000
75	A	296	MET	0	-0.019	-0.021	32.094	-0.107	-0.107	0.000	0.000	0.000	0.000
76	A	297	THR	0	-0.005	-0.007	34.033	0.041	0.041	0.000	0.000	0.000	0.000
77	A	298	LEU	0	-0.013	-0.005	27.233	-0.056	-0.056	0.000	0.000	0.000	0.000
78	A	299	LEU	0	-0.019	0.009	29.294	-0.195	-0.195	0.000	0.000	0.000	0.000
79	A	300	GLN	0	-0.005	-0.025	31.355	-0.100	-0.100	0.000	0.000	0.000	0.000
80	A	301	ASN	0	-0.041	-0.021	29.007	0.302	0.302	0.000	0.000	0.000	0.000
81	A	302	SER	0	-0.002	-0.014	27.181	-0.118	-0.118	0.000	0.000	0.000	0.000
82	A	303	TRP	0	0.008	-0.006	28.556	-0.333	-0.333	0.000	0.000	0.000	0.000
83	A	304	SER	0	-0.037	0.009	30.302	-0.093	-0.093	0.000	0.000	0.000	0.000
84	A	305	GLU	-1	-0.790	-0.914	26.148	-10.622	-10.622	0.000	0.000	0.000	0.000
85	A	306	LEU	0	-0.036	-0.012	23.981	-0.437	-0.437	0.000	0.000	0.000	0.000
86	A	307	LEU	0	-0.016	-0.006	25.793	-0.265	-0.265	0.000	0.000	0.000	0.000
87	A	308	VAL	0	-0.028	0.003	26.160	-0.077	-0.077	0.000	0.000	0.000	0.000
88	A	309	LEU	0	0.006	-0.001	19.609	-0.182	-0.182	0.000	0.000	0.000	0.000
89	A	310	ASP	-1	-0.854	-0.901	22.580	-12.421	-12.421	0.000	0.000	0.000	0.000
90	A	311	HIS	0	0.001	0.000	24.111	-0.173	-0.173	0.000	0.000	0.000	0.000
91	A	312	ILE	0	-0.005	-0.005	21.773	-0.060	-0.060	0.000	0.000	0.000	0.000
92	A	313	TYR	0	0.007	-0.002	14.667	-0.249	-0.249	0.000	0.000	0.000	0.000
93	A	314	ARG	1	0.870	0.919	20.685	11.679	11.679	0.000	0.000	0.000	0.000
94	A	315	GLN	0	-0.007	-0.013	23.084	0.163	0.163	0.000	0.000	0.000	0.000
95	A	316	VAL	0	-0.033	-0.011	17.642	0.050	0.050	0.000	0.000	0.000	0.000
96	A	317	GLN	0	-0.057	-0.032	18.202	-0.041	-0.041	0.000	0.000	0.000	0.000
97	A	318	TYR	0	-0.078	-0.052	20.212	0.135	0.135	0.000	0.000	0.000	0.000
98	A	319	GLY	0	-0.002	0.006	23.130	0.248	0.248	0.000	0.000	0.000	0.000
99	A	320	LYS	1	0.812	0.896	23.644	10.600	10.600	0.000	0.000	0.000	0.000
100	A	321	GLU	-1	-0.889	-0.953	27.451	-10.731	-10.731	0.000	0.000	0.000	0.000
101	A	322	ASP	-1	-0.921	-0.957	29.326	-8.966	-8.966	0.000	0.000	0.000	0.000
102	A	323	SER	0	-0.033	-0.029	31.259	0.297	0.297	0.000	0.000	0.000	0.000
103	A	324	ILE	0	-0.038	-0.014	29.392	-0.296	-0.296	0.000	0.000	0.000	0.000
104	A	325	LEU	0	0.001	0.010	25.810	0.331	0.331	0.000	0.000	0.000	0.000
105	A	326	LEU	0	-0.003	-0.013	28.684	-0.181	-0.181	0.000	0.000	0.000	0.000
106	A	327	VAL	0	0.033	0.006	27.918	-0.102	-0.102	0.000	0.000	0.000	0.000
107	A	328	THR	0	-0.018	-0.024	29.568	-0.142	-0.142	0.000	0.000	0.000	0.000
108	A	329	GLY	0	-0.002	-0.002	30.142	0.111	0.111	0.000	0.000	0.000	0.000
109	A	330	GLN	0	-0.036	-0.006	31.146	0.029	0.029	0.000	0.000	0.000	0.000
110	A	331	GLU	-1	-0.774	-0.832	31.053	-10.178	-10.178	0.000	0.000	0.000	0.000
111	A	332	VAL	0	-0.051	-0.033	33.386	0.360	0.360	0.000	0.000	0.000	0.000
112	A	333	GLU	-1	-0.864	-0.924	34.257	-8.892	-8.892	0.000	0.000	0.000	0.000
113	A	334	LEU	0	0.017	-0.010	32.006	0.248	0.248	0.000	0.000	0.000	0.000
114	A	335	SER	0	-0.012	-0.007	36.291	0.203	0.203	0.000	0.000	0.000	0.000
115	A	336	THR	0	0.004	0.000	39.226	0.254	0.254	0.000	0.000	0.000	0.000
116	A	337	VAL	0	-0.010	-0.011	36.077	0.181	0.181	0.000	0.000	0.000	0.000
117	A	338	ALA	0	-0.007	-0.008	39.456	0.147	0.147	0.000	0.000	0.000	0.000
118	A	339	VAL	0	-0.041	-0.012	41.271	0.185	0.185	0.000	0.000	0.000	0.000
119	A	340	GLN	0	-0.053	-0.026	42.843	0.177	0.177	0.000	0.000	0.000	0.000
120	A	341	ALA	0	-0.037	-0.001	40.358	0.046	0.046	0.000	0.000	0.000	0.000
121	A	342	GLY	0	0.019	0.010	42.378	0.100	0.100	0.000	0.000	0.000	0.000
122	A	343	SER	0	0.013	-0.008	41.883	-0.238	-0.238	0.000	0.000	0.000	0.000
123	A	344	LEU	0	0.040	0.026	40.457	-0.152	-0.152	0.000	0.000	0.000	0.000
124	A	345	LEU	0	-0.011	0.008	36.849	-0.178	-0.178	0.000	0.000	0.000	0.000
125	A	346	HIS	0	0.053	0.016	36.975	-0.311	-0.311	0.000	0.000	0.000	0.000
126	A	347	SER	0	-0.024	-0.023	36.537	-0.232	-0.232	0.000	0.000	0.000	0.000
127	A	348	LEU	0	-0.006	0.010	32.815	-0.222	-0.222	0.000	0.000	0.000	0.000
128	A	349	VAL	0	0.008	-0.006	32.573	-0.324	-0.324	0.000	0.000	0.000	0.000
129	A	350	LEU	0	-0.019	-0.012	31.667	-0.274	-0.274	0.000	0.000	0.000	0.000
130	A	351	ARG	1	0.839	0.879	30.702	9.349	9.349	0.000	0.000	0.000	0.000
131	A	352	ALA	0	-0.028	-0.020	28.380	-0.378	-0.378	0.000	0.000	0.000	0.000
132	A	353	GLN	0	0.031	0.007	26.914	-0.648	-0.648	0.000	0.000	0.000	0.000
133	A	354	GLU	-1	-0.915	-0.951	26.524	-10.146	-10.146	0.000	0.000	0.000	0.000
134	A	355	LEU	0	-0.011	-0.007	22.706	-0.446	-0.446	0.000	0.000	0.000	0.000
135	A	356	VAL	0	-0.019	-0.008	22.588	-0.700	-0.700	0.000	0.000	0.000	0.000
136	A	357	LEU	0	-0.001	0.008	21.689	-0.755	-0.755	0.000	0.000	0.000	0.000
137	A	358	GLN	0	-0.040	-0.017	21.520	-0.776	-0.776	0.000	0.000	0.000	0.000
138	A	359	LEU	0	0.003	-0.016	17.723	-0.805	-0.805	0.000	0.000	0.000	0.000
139	A	360	HIS	0	0.015	0.016	16.934	-1.354	-1.354	0.000	0.000	0.000	0.000
140	A	361	ALA	0	-0.035	-0.014	16.982	-0.811	-0.811	0.000	0.000	0.000	0.000
141	A	362	LEU	0	-0.047	-0.022	15.654	-0.658	-0.658	0.000	0.000	0.000	0.000
142	A	363	GLN	0	-0.038	-0.019	11.350	-2.860	-2.860	0.000	0.000	0.000	0.000
143	A	364	LEU	0	0.007	0.019	11.910	-1.766	-1.766	0.000	0.000	0.000	0.000
144	A	365	ASP	-1	-0.720	-0.814	8.272	-29.989	-29.989	0.000	0.000	0.000	0.000
145	A	366	ARG	1	0.915	0.937	11.701	19.227	19.227	0.000	0.000	0.000	0.000
146	A	367	GLN	0	-0.026	-0.023	7.813	3.325	3.325	0.000	0.000	0.000	0.000
147	A	368	GLU	-1	-0.759	-0.895	9.811	-24.670	-24.670	0.000	0.000	0.000	0.000
148	A	369	PHE	0	0.001	0.012	12.401	1.411	1.411	0.000	0.000	0.000	0.000
149	A	370	VAL	0	-0.010	-0.006	13.649	1.107	1.107	0.000	0.000	0.000	0.000
150	A	371	CYS	0	-0.026	0.004	12.642	1.262	1.262	0.000	0.000	0.000	0.000
151	A	372	LEU	0	0.027	0.008	15.061	1.137	1.137	0.000	0.000	0.000	0.000
152	A	373	LYS	1	0.859	0.930	17.658	15.353	15.353	0.000	0.000	0.000	0.000
153	A	374	PHE	0	-0.008	-0.005	17.950	0.794	0.794	0.000	0.000	0.000	0.000
154	A	375	LEU	0	0.006	-0.013	16.321	0.703	0.703	0.000	0.000	0.000	0.000
155	A	376	ILE	0	-0.021	-0.004	20.216	0.680	0.680	0.000	0.000	0.000	0.000
156	A	377	LEU	0	-0.045	0.004	23.056	0.543	0.543	0.000	0.000	0.000	0.000
157	A	378	PHE	0	0.011	-0.006	22.598	0.516	0.516	0.000	0.000	0.000	0.000
158	A	379	SER	0	-0.082	-0.046	24.302	0.254	0.254	0.000	0.000	0.000	0.000
159	A	380	LEU	0	-0.018	0.010	25.540	0.229	0.229	0.000	0.000	0.000	0.000
160	A	381	ASP	-1	-0.872	-0.958	28.629	-9.717	-9.717	0.000	0.000	0.000	0.000
161	A	382	VAL	0	0.026	-0.004	28.419	0.273	0.273	0.000	0.000	0.000	0.000
162	A	383	LYS	1	0.899	0.967	31.186	8.699	8.699	0.000	0.000	0.000	0.000
163	A	384	PHE	0	-0.088	-0.044	33.727	0.314	0.314	0.000	0.000	0.000	0.000
164	A	385	LEU	0	-0.001	0.010	30.336	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	386	ASN	0	-0.036	-0.021	34.671	0.191	0.191	0.000	0.000	0.000	0.000
166	A	387	ASN	0	-0.011	-0.008	30.963	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	388	HIS	0	-0.020	-0.015	31.589	-0.179	-0.179	0.000	0.000	0.000	0.000
168	A	389	SER	0	-0.027	-0.004	29.510	-0.486	-0.486	0.000	0.000	0.000	0.000
169	A	390	LEU	0	0.027	0.003	26.853	-0.372	-0.372	0.000	0.000	0.000	0.000
170	A	391	VAL	0	0.056	0.023	25.393	-0.556	-0.556	0.000	0.000	0.000	0.000
171	A	392	LYS	1	0.921	0.981	24.930	10.950	10.950	0.000	0.000	0.000	0.000
172	A	393	ASP	-1	-0.756	-0.863	22.204	-14.242	-14.242	0.000	0.000	0.000	0.000
173	A	394	ALA	0	-0.005	-0.002	20.987	-0.768	-0.768	0.000	0.000	0.000	0.000
174	A	395	GLN	0	-0.023	-0.022	19.986	-0.746	-0.746	0.000	0.000	0.000	0.000
175	A	396	GLU	-1	-0.913	-0.943	19.627	-13.366	-13.366	0.000	0.000	0.000	0.000
176	A	397	LYS	1	0.804	0.866	16.773	13.813	13.813	0.000	0.000	0.000	0.000
177	A	398	ALA	0	0.014	0.018	15.235	-1.352	-1.352	0.000	0.000	0.000	0.000
178	A	399	ASN	0	-0.037	-0.036	14.889	-1.168	-1.168	0.000	0.000	0.000	0.000
179	A	400	ALA	0	-0.004	0.002	14.120	-0.979	-0.979	0.000	0.000	0.000	0.000
180	A	401	ALA	0	-0.001	0.000	10.951	-1.805	-1.805	0.000	0.000	0.000	0.000
181	A	402	LEU	0	0.031	0.003	9.891	-2.426	-2.426	0.000	0.000	0.000	0.000
182	A	403	LEU	0	-0.012	0.013	10.548	-1.389	-1.389	0.000	0.000	0.000	0.000
183	A	404	ASP	-1	-0.879	-0.946	7.280	-36.799	-36.799	0.000	0.000	0.000	0.000
184	A	405	TYR	0	-0.030	-0.027	5.525	-6.358	-6.358	0.000	0.000	0.000	0.000
185	A	406	THR	0	-0.019	-0.035	5.758	-3.438	-3.438	0.000	0.000	0.000	0.000
186	A	407	LEU	0	-0.013	-0.001	7.592	-0.829	-0.829	0.000	0.000	0.000	0.000
190	A	411	PRO	0	0.025	0.008	5.566	3.884	3.884	0.000	0.000	0.000	0.000
191	A	412	HIS	0	-0.055	-0.037	8.363	3.199	3.199	0.000	0.000	0.000	0.000
192	A	413	SER	0	0.022	0.015	10.720	1.842	1.842	0.000	0.000	0.000	0.000
193	A	414	GLY	0	-0.040	0.002	12.641	1.323	1.323	0.000	0.000	0.000	0.000
194	A	415	ASP	-1	-0.871	-0.944	13.841	-16.705	-16.705	0.000	0.000	0.000	0.000
195	A	416	LYS	1	0.809	0.907	9.924	25.676	25.676	0.000	0.000	0.000	0.000
196	A	417	PHE	0	0.003	0.004	12.924	0.788	0.788	0.000	0.000	0.000	0.000
197	A	418	GLN	0	0.010	-0.005	14.351	0.439	0.439	0.000	0.000	0.000	0.000
198	A	419	GLN	0	0.006	0.002	16.668	0.274	0.274	0.000	0.000	0.000	0.000
199	A	420	LEU	0	0.025	0.023	12.957	0.777	0.777	0.000	0.000	0.000	0.000
200	A	421	LEU	0	-0.012	-0.006	17.312	0.739	0.739	0.000	0.000	0.000	0.000
201	A	422	LEU	0	-0.021	-0.012	19.574	0.748	0.748	0.000	0.000	0.000	0.000
202	A	423	SER	0	0.015	-0.004	20.007	0.635	0.635	0.000	0.000	0.000	0.000
203	A	424	LEU	0	-0.023	-0.011	19.806	0.500	0.500	0.000	0.000	0.000	0.000
204	A	425	VAL	0	-0.057	-0.023	23.129	0.535	0.535	0.000	0.000	0.000	0.000
205	A	426	GLU	-1	-0.742	-0.830	25.441	-9.890	-9.890	0.000	0.000	0.000	0.000
206	A	427	VAL	0	-0.002	-0.003	23.083	0.375	0.375	0.000	0.000	0.000	0.000
207	A	428	ARG	1	0.907	0.943	25.315	11.611	11.611	0.000	0.000	0.000	0.000
208	A	429	ALA	0	-0.024	-0.008	28.952	0.417	0.417	0.000	0.000	0.000	0.000
209	A	430	LEU	0	0.020	0.005	27.273	0.367	0.367	0.000	0.000	0.000	0.000
210	A	431	SER	0	0.013	-0.006	30.030	0.331	0.331	0.000	0.000	0.000	0.000
211	A	432	MET	0	-0.020	-0.015	31.821	0.256	0.256	0.000	0.000	0.000	0.000
212	A	433	GLN	0	0.084	0.050	34.628	0.050	0.050	0.000	0.000	0.000	0.000
213	A	434	ALA	0	-0.010	-0.005	33.512	0.247	0.247	0.000	0.000	0.000	0.000
214	A	435	LYS	1	0.905	0.961	33.123	9.394	9.394	0.000	0.000	0.000	0.000
215	A	436	GLU	-1	-0.907	-0.952	37.686	-7.715	-7.715	0.000	0.000	0.000	0.000
216	A	437	TYR	0	0.001	-0.003	38.440	0.350	0.350	0.000	0.000	0.000	0.000
217	A	438	LEU	0	-0.011	-0.008	37.258	0.206	0.206	0.000	0.000	0.000	0.000
218	A	439	TYR	0	-0.004	-0.012	40.147	0.155	0.155	0.000	0.000	0.000	0.000
219	A	440	HIS	0	-0.077	-0.046	43.452	0.323	0.323	0.000	0.000	0.000	0.000
220	A	441	LYS	1	0.858	0.935	43.135	7.176	7.176	0.000	0.000	0.000	0.000
221	A	442	HIS	0	-0.061	-0.022	46.134	0.130	0.130	0.000	0.000	0.000	0.000
222	A	443	LEU	0	-0.020	-0.001	43.010	0.110	0.110	0.000	0.000	0.000	0.000
223	A	444	GLY	0	0.020	0.019	47.305	0.038	0.038	0.000	0.000	0.000	0.000
224	A	445	ASN	0	0.038	0.012	47.687	-0.254	-0.254	0.000	0.000	0.000	0.000
225	A	446	GLU	-1	-0.827	-0.908	45.218	-6.886	-6.886	0.000	0.000	0.000	0.000
226	A	447	MET	0	-0.006	-0.018	49.233	0.013	0.013	0.000	0.000	0.000	0.000
227	A	448	PRO	0	-0.045	-0.010	49.352	0.032	0.032	0.000	0.000	0.000	0.000
228	A	449	ARG	1	0.824	0.894	44.345	6.979	6.979	0.000	0.000	0.000	0.000
229	A	450	ASN	0	-0.074	-0.035	44.336	-0.105	-0.105	0.000	0.000	0.000	0.000
230	A	451	ASN	0	-0.008	-0.005	40.048	-0.235	-0.235	0.000	0.000	0.000	0.000
231	A	452	LEU	0	0.050	0.027	35.419	0.096	0.096	0.000	0.000	0.000	0.000
232	A	453	LEU	0	-0.002	-0.004	34.126	-0.013	-0.013	0.000	0.000	0.000	0.000
233	A	454	ILE	0	-0.013	0.000	38.184	0.052	0.052	0.000	0.000	0.000	0.000
234	A	455	GLU	-1	-0.900	-0.927	40.344	-7.388	-7.388	0.000	0.000	0.000	0.000
235	A	456	MET	0	-0.002	-0.002	34.015	0.076	0.076	0.000	0.000	0.000	0.000
236	A	457	LEU	0	-0.026	0.003	38.105	-0.047	-0.047	0.000	0.000	0.000	0.000
237	A	458	GLN	0	-0.054	-0.037	39.758	0.237	0.237	0.000	0.000	0.000	0.000
238	A	459	ALA	0	-0.053	-0.002	39.589	0.169	0.169	0.000	0.000	0.000	0.000
239	A	460	LYS	1	0.892	0.948	40.681	6.777	6.777	0.000	0.000	0.000	0.000
240	A	461	GLN	-1	-0.900	-0.948	37.543	-7.740	-7.740	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:222:PRO)