FMO DATABASE

FMODB ID: G81J1

Calculation Name: 2A1L-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 1,2-dioleoyl-sn-glycero-3-phosphocholine

Ligand 3-letter code: PCW

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2A1L

Chain ID: A

ChEMBL ID:

UniProt ID: P53812

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	270
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3935128.42107
FMO2-HF: Nuclear repulsion	3824897.450497
FMO2-HF: Total energy	-110230.970573
FMO2-MP2: Total energy	-110551.423721

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:VAL)

Summations of interaction energy for fragment #1(A:2:VAL)

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.
-110.845	-106.726	26.256	-15.773	-14.604	-0.182

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.716 / q_NPA : 0.841

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	ILE	0	0.025	0.006	3.189	3.133	5.380	0.031	-0.810	-1.468	-0.002
4	A	5	LYS	1	0.874	0.938	5.291	32.670	32.689	-0.001	-0.002	-0.016	0.000
107	A	108	PHE	0	-0.007	-0.002	3.993	1.185	1.428	0.002	-0.045	-0.199	0.000
196	A	197	THR	0	-0.013	-0.009	3.102	-3.084	-2.756	0.071	-0.085	-0.315	0.000
197	A	198	ILE	0	-0.030	-0.010	4.047	3.105	3.519	0.000	-0.138	-0.277	0.000
198	A	199	LYS	1	0.808	0.899	2.224	10.556	13.053	5.440	-3.979	-3.959	-0.045
199	A	200	PHE	0	0.032	-0.004	3.651	10.946	11.120	0.006	-0.046	-0.134	0.000
205	A	206	GLN	0	-0.047	-0.024	2.268	4.057	4.844	2.212	-1.256	-1.743	-0.015
209	A	210	GLU	-1	-0.702	-0.832	1.736	-134.426	-137.016	18.495	-9.412	-6.493	-0.120
5	A	6	GLU	-1	-0.782	-0.902	9.128	-18.160	-18.160	0.000	0.000	0.000	0.000
6	A	7	PHE	0	0.005	-0.002	11.337	1.037	1.037	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.708	0.822	15.009	16.606	16.606	0.000	0.000	0.000	0.000
8	A	9	VAL	0	0.033	0.014	18.246	0.347	0.347	0.000	0.000	0.000	0.000
9	A	10	VAL	0	-0.014	-0.003	20.905	0.339	0.339	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.001	-0.008	24.322	0.083	0.083	0.000	0.000	0.000	0.000
11	A	12	PRO	0	0.009	0.018	27.253	0.143	0.143	0.000	0.000	0.000	0.000
12	A	13	CYS	0	-0.009	-0.010	28.631	0.209	0.209	0.000	0.000	0.000	0.000
13	A	14	SER	0	0.034	0.026	29.779	-0.209	-0.209	0.000	0.000	0.000	0.000
14	A	15	VAL	0	0.025	0.006	26.042	-0.144	-0.144	0.000	0.000	0.000	0.000
15	A	16	GLN	0	0.037	0.022	28.235	-0.311	-0.311	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.716	-0.826	31.195	-9.000	-9.000	0.000	0.000	0.000	0.000
17	A	18	TYR	0	-0.002	-0.032	22.210	-0.180	-0.180	0.000	0.000	0.000	0.000
18	A	19	GLN	0	-0.004	0.009	26.767	-0.418	-0.418	0.000	0.000	0.000	0.000
19	A	20	VAL	0	0.029	0.016	27.829	-0.124	-0.124	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.047	0.011	29.414	-0.051	-0.051	0.000	0.000	0.000	0.000
21	A	22	GLN	0	-0.056	-0.027	21.134	-0.077	-0.077	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.010	-0.003	24.743	-0.265	-0.265	0.000	0.000	0.000	0.000
23	A	24	TYR	0	0.074	0.033	26.983	0.109	0.109	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.009	-0.026	26.412	0.120	0.120	0.000	0.000	0.000	0.000
25	A	26	VAL	0	-0.005	-0.010	22.419	-0.212	-0.212	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.008	0.036	25.094	-0.184	-0.184	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.812	-0.919	28.145	-9.389	-9.389	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.015	-0.005	24.828	0.029	0.029	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.036	-0.042	24.980	-0.304	-0.304	0.000	0.000	0.000	0.000
30	A	31	LYS	1	0.844	0.922	26.111	9.288	9.288	0.000	0.000	0.000	0.000
31	A	32	ASN	0	-0.039	-0.021	28.400	0.398	0.398	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.797	-0.853	23.310	-12.807	-12.807	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.034	-0.027	26.252	-0.380	-0.380	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.003	0.004	28.374	0.429	0.429	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.001	0.008	29.540	-0.364	-0.364	0.000	0.000	0.000	0.000
36	A	37	GLY	0	-0.018	-0.007	29.706	-0.127	-0.127	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.819	-0.907	24.145	-13.209	-13.209	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.051	0.022	24.358	0.454	0.454	0.000	0.000	0.000	0.000
39	A	40	ILE	0	-0.042	-0.025	22.614	-0.461	-0.461	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.843	-0.917	24.315	-10.941	-10.941	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.003	-0.014	24.385	-0.617	-0.617	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.029	-0.011	23.624	0.312	0.312	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.809	0.887	24.816	11.097	11.097	0.000	0.000	0.000	0.000
44	A	45	ASN	0	0.047	0.003	25.429	-0.747	-0.747	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.827	-0.883	26.779	-10.202	-10.202	0.000	0.000	0.000	0.000
46	A	47	PRO	0	0.033	0.014	26.974	-0.403	-0.403	0.000	0.000	0.000	0.000
47	A	48	TYR	0	-0.118	-0.083	21.640	0.008	0.008	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.793	-0.898	27.177	-9.229	-9.229	0.000	0.000	0.000	0.000
49	A	50	ASN	0	-0.072	-0.025	22.424	-0.131	-0.131	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.848	-0.914	24.183	-11.365	-11.365	0.000	0.000	0.000	0.000
51	A	52	GLY	0	-0.021	-0.017	25.958	0.346	0.346	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.922	-0.935	20.877	-13.356	-13.356	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.825	0.892	25.210	9.332	9.332	0.000	0.000	0.000	0.000
54	A	55	GLY	0	0.034	0.007	24.629	-0.200	-0.200	0.000	0.000	0.000	0.000
55	A	56	GLN	0	-0.049	-0.019	24.885	0.501	0.501	0.000	0.000	0.000	0.000
56	A	57	TYR	0	-0.015	-0.013	19.632	-0.471	-0.471	0.000	0.000	0.000	0.000
57	A	58	THR	0	-0.029	-0.013	21.524	0.312	0.312	0.000	0.000	0.000	0.000
58	A	59	HIS	0	-0.020	0.001	20.033	-1.234	-1.234	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.927	0.947	20.525	14.300	14.300	0.000	0.000	0.000	0.000
60	A	61	ILE	0	-0.036	-0.017	20.228	-0.747	-0.747	0.000	0.000	0.000	0.000
61	A	62	TYR	0	-0.031	-0.024	17.659	0.774	0.774	0.000	0.000	0.000	0.000
62	A	63	HIS	0	-0.010	-0.009	20.282	-0.528	-0.528	0.000	0.000	0.000	0.000
63	A	64	LEU	0	0.012	0.001	17.282	0.377	0.377	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.954	0.984	20.945	11.465	11.465	0.000	0.000	0.000	0.000
65	A	66	SER	0	-0.050	-0.061	22.788	-0.250	-0.250	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.826	0.921	21.454	12.720	12.720	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.003	0.018	17.014	-0.651	-0.651	0.000	0.000	0.000	0.000
68	A	69	PRO	0	0.041	0.031	15.968	0.914	0.914	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.009	-0.007	19.015	-0.222	-0.222	0.000	0.000	0.000	0.000
70	A	71	PHE	0	0.045	0.011	12.680	0.043	0.043	0.000	0.000	0.000	0.000
71	A	72	VAL	0	0.004	0.002	14.056	-0.528	-0.528	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.862	0.907	16.690	14.116	14.116	0.000	0.000	0.000	0.000
73	A	74	MET	0	-0.055	-0.002	19.233	0.377	0.377	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.030	-0.011	13.511	0.117	0.117	0.000	0.000	0.000	0.000
75	A	76	ALA	0	-0.013	0.004	17.075	-0.311	-0.311	0.000	0.000	0.000	0.000
76	A	77	PRO	0	0.010	0.021	18.367	0.836	0.836	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.879	-0.933	21.537	-11.642	-11.642	0.000	0.000	0.000	0.000
78	A	79	GLY	0	-0.023	-0.012	24.042	0.060	0.060	0.000	0.000	0.000	0.000
79	A	80	SER	0	-0.052	-0.048	18.633	-0.513	-0.513	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.007	0.003	17.588	-0.929	-0.929	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.004	-0.006	18.933	0.590	0.590	0.000	0.000	0.000	0.000
82	A	83	PHE	0	-0.017	-0.008	13.660	-0.900	-0.900	0.000	0.000	0.000	0.000
83	A	84	HIS	1	0.813	0.905	16.738	15.735	15.735	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.786	-0.862	15.693	-16.833	-16.833	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.918	0.962	15.858	17.253	17.253	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.024	0.012	15.996	-1.046	-1.046	0.000	0.000	0.000	0.000
87	A	88	TRP	0	0.015	0.009	15.477	0.426	0.426	0.000	0.000	0.000	0.000
88	A	89	ASN	0	0.064	0.004	19.195	-0.538	-0.538	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.040	0.038	21.296	0.623	0.623	0.000	0.000	0.000	0.000
90	A	91	TYR	0	-0.027	-0.015	23.219	-0.168	-0.168	0.000	0.000	0.000	0.000
91	A	92	PRO	0	-0.005	-0.008	24.075	0.410	0.410	0.000	0.000	0.000	0.000
92	A	93	TYR	0	0.010	0.002	14.649	-0.619	-0.619	0.000	0.000	0.000	0.000
93	A	94	CYS	0	-0.047	-0.015	18.313	0.233	0.233	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.874	0.943	11.337	18.277	18.277	0.000	0.000	0.000	0.000
95	A	96	THR	0	0.012	0.003	13.796	1.023	1.023	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.017	-0.014	10.053	-1.761	-1.761	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.007	0.013	11.190	1.549	1.549	0.000	0.000	0.000	0.000
98	A	99	THR	0	-0.002	-0.013	10.985	-1.565	-1.565	0.000	0.000	0.000	0.000
99	A	100	ASN	0	0.002	-0.023	13.169	0.653	0.653	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.804	-0.894	15.123	-16.323	-16.323	0.000	0.000	0.000	0.000
101	A	102	TYR	0	-0.042	-0.014	15.915	0.504	0.504	0.000	0.000	0.000	0.000
102	A	103	MET	0	-0.005	-0.013	10.199	0.491	0.491	0.000	0.000	0.000	0.000
103	A	104	LYS	1	0.924	0.971	12.391	15.692	15.692	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.852	-0.919	10.659	-25.354	-25.354	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.845	-0.925	8.185	-34.460	-34.460	0.000	0.000	0.000	0.000
106	A	107	PHE	0	-0.060	-0.039	7.573	-4.558	-4.558	0.000	0.000	0.000	0.000
108	A	109	ILE	0	0.014	0.021	6.468	-5.303	-5.303	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.855	0.915	6.637	30.088	30.088	0.000	0.000	0.000	0.000
110	A	111	ILE	0	0.020	0.009	8.520	-1.498	-1.498	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.760	-0.849	10.244	-22.066	-22.066	0.000	0.000	0.000	0.000
112	A	113	THR	0	-0.017	-0.023	12.920	-0.256	-0.256	0.000	0.000	0.000	0.000
113	A	114	TRP	0	0.042	0.028	16.301	0.996	0.996	0.000	0.000	0.000	0.000
114	A	115	HIS	0	-0.035	-0.023	19.001	-0.414	-0.414	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.924	0.971	21.533	13.240	13.240	0.000	0.000	0.000	0.000
116	A	117	PRO	0	0.041	0.025	24.427	-0.088	-0.088	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.800	-0.881	24.000	-12.060	-12.060	0.000	0.000	0.000	0.000
118	A	119	LEU	0	0.023	0.005	25.906	-0.023	-0.023	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.034	-0.007	21.638	-0.121	-0.121	0.000	0.000	0.000	0.000
120	A	121	THR	0	-0.060	-0.032	21.560	-0.442	-0.442	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.010	0.003	20.706	0.105	0.105	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.782	-0.874	17.688	-16.358	-16.358	0.000	0.000	0.000	0.000
123	A	124	ASN	0	-0.040	-0.031	14.121	-0.385	-0.385	0.000	0.000	0.000	0.000
124	A	125	VAL	0	-0.009	0.004	15.952	0.360	0.360	0.000	0.000	0.000	0.000
125	A	126	HIS	0	-0.050	-0.038	12.931	0.367	0.367	0.000	0.000	0.000	0.000
126	A	127	GLY	0	-0.017	0.010	14.414	-0.255	-0.255	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.013	-0.005	8.706	-0.407	-0.407	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.723	-0.838	11.525	-19.597	-19.597	0.000	0.000	0.000	0.000
129	A	130	PRO	0	0.015	-0.004	12.641	-1.027	-1.027	0.000	0.000	0.000	0.000
130	A	131	ASN	0	-0.104	-0.053	12.706	0.655	0.655	0.000	0.000	0.000	0.000
131	A	132	THR	0	0.014	-0.023	7.232	-1.396	-1.396	0.000	0.000	0.000	0.000
132	A	133	TRP	0	0.001	0.019	9.431	-1.867	-1.867	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.912	0.959	11.719	16.380	16.380	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.088	-0.050	7.573	-0.974	-0.974	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.042	-0.005	7.743	-3.101	-3.101	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-0.850	-0.909	9.433	-23.109	-23.109	0.000	0.000	0.000	0.000
137	A	138	ILE	0	-0.012	-0.008	11.617	-0.256	-0.256	0.000	0.000	0.000	0.000
138	A	139	VAL	0	-0.022	-0.007	13.466	0.892	0.892	0.000	0.000	0.000	0.000
139	A	140	HIS	0	-0.011	-0.012	16.030	0.564	0.564	0.000	0.000	0.000	0.000
140	A	141	ILE	0	-0.044	-0.013	17.287	-0.046	-0.046	0.000	0.000	0.000	0.000
141	A	142	ASP	-1	-0.861	-0.924	20.808	-10.960	-10.960	0.000	0.000	0.000	0.000
142	A	143	ILE	0	0.019	-0.001	24.616	-0.063	-0.063	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.006	0.000	26.319	0.193	0.193	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.809	-0.861	25.940	-11.723	-11.723	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.948	0.973	26.959	9.531	9.531	0.000	0.000	0.000	0.000
146	A	147	SER	0	-0.077	-0.060	26.701	-0.170	-0.170	0.000	0.000	0.000	0.000
147	A	148	GLN	0	-0.043	-0.036	22.335	-1.040	-1.040	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.023	-0.009	22.282	-0.676	-0.676	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.888	-0.944	19.450	-15.903	-15.903	0.000	0.000	0.000	0.000
150	A	151	PRO	0	-0.015	-0.034	24.065	0.368	0.368	0.000	0.000	0.000	0.000
151	A	152	ALA	0	-0.023	-0.005	25.562	0.414	0.414	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.751	-0.829	23.132	-13.512	-13.512	0.000	0.000	0.000	0.000
153	A	154	TYR	0	-0.138	-0.095	26.791	0.334	0.334	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.895	0.944	29.491	10.745	10.745	0.000	0.000	0.000	0.000
155	A	156	ALA	0	-0.008	-0.011	32.611	-0.110	-0.110	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.901	-0.955	35.003	-9.029	-9.029	0.000	0.000	0.000	0.000
157	A	158	GLU	-1	-0.830	-0.898	29.862	-10.634	-10.634	0.000	0.000	0.000	0.000
158	A	159	ASP	-1	-0.736	-0.865	30.676	-10.309	-10.309	0.000	0.000	0.000	0.000
159	A	160	PRO	0	0.015	0.003	29.476	0.336	0.336	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.002	0.014	32.805	0.208	0.208	0.000	0.000	0.000	0.000
161	A	162	LEU	0	-0.092	-0.048	34.469	0.292	0.292	0.000	0.000	0.000	0.000
162	A	163	PHE	0	-0.006	0.014	35.405	0.248	0.248	0.000	0.000	0.000	0.000
163	A	164	GLN	0	-0.026	-0.021	37.448	0.068	0.068	0.000	0.000	0.000	0.000
164	A	165	SER	0	-0.050	-0.005	37.392	0.124	0.124	0.000	0.000	0.000	0.000
165	A	166	VAL	0	-0.030	-0.044	39.246	0.201	0.201	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.779	0.865	40.446	7.775	7.775	0.000	0.000	0.000	0.000
167	A	168	THR	0	0.007	-0.012	37.549	0.027	0.027	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.884	0.945	40.428	7.068	7.068	0.000	0.000	0.000	0.000
169	A	170	ARG	1	0.781	0.879	33.758	8.741	8.741	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.023	0.003	37.795	-0.040	-0.040	0.000	0.000	0.000	0.000
171	A	172	PRO	0	0.010	0.021	36.556	-0.198	-0.198	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.028	-0.025	30.727	0.077	0.077	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.060	0.033	33.797	-0.125	-0.125	0.000	0.000	0.000	0.000
174	A	175	PRO	0	-0.002	-0.028	32.751	-0.200	-0.200	0.000	0.000	0.000	0.000
175	A	176	ASN	0	-0.020	0.001	32.215	-0.401	-0.401	0.000	0.000	0.000	0.000
176	A	177	TRP	0	0.041	0.019	27.380	0.137	0.137	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.950	0.990	24.150	12.334	12.334	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.937	0.953	30.559	9.384	9.384	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.884	-0.944	32.955	-8.330	-8.330	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.003	0.011	31.016	0.145	0.145	0.000	0.000	0.000	0.000
181	A	182	ALA	0	-0.033	-0.027	31.445	0.060	0.060	0.000	0.000	0.000	0.000
182	A	183	ASN	0	-0.111	-0.057	33.147	0.214	0.214	0.000	0.000	0.000	0.000
183	A	184	THR	0	0.000	0.003	36.192	0.319	0.319	0.000	0.000	0.000	0.000
184	A	185	PRO	0	-0.026	-0.022	36.839	-0.203	-0.203	0.000	0.000	0.000	0.000
185	A	186	ASP	-1	-0.845	-0.922	38.635	-7.745	-7.745	0.000	0.000	0.000	0.000
186	A	187	CYS	0	-0.059	-0.020	36.532	-0.216	-0.216	0.000	0.000	0.000	0.000
187	A	188	PRO	0	-0.024	-0.007	33.192	-0.230	-0.230	0.000	0.000	0.000	0.000
188	A	189	LYS	1	0.856	0.924	30.119	8.856	8.856	0.000	0.000	0.000	0.000
189	A	190	MET	0	-0.048	-0.013	23.918	0.084	0.084	0.000	0.000	0.000	0.000
190	A	191	CYS	0	-0.029	0.006	20.478	-0.248	-0.248	0.000	0.000	0.000	0.000
191	A	192	ALA	0	0.028	0.020	19.980	0.071	0.071	0.000	0.000	0.000	0.000
192	A	193	TYR	0	-0.021	-0.044	16.510	-0.515	-0.515	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.923	0.955	14.245	16.514	16.514	0.000	0.000	0.000	0.000
194	A	195	LEU	0	0.011	0.025	8.576	-0.956	-0.956	0.000	0.000	0.000	0.000
195	A	196	VAL	0	0.003	0.006	8.241	0.071	0.071	0.000	0.000	0.000	0.000
200	A	201	LYS	1	0.907	0.965	5.408	27.711	27.711	0.000	0.000	0.000	0.000
201	A	202	TRP	0	0.057	0.023	6.105	4.758	4.758	0.000	0.000	0.000	0.000
202	A	203	TRP	0	0.017	0.004	8.845	-2.119	-2.119	0.000	0.000	0.000	0.000
203	A	204	GLY	0	0.026	0.012	10.507	1.748	1.748	0.000	0.000	0.000	0.000
204	A	205	LEU	0	0.004	-0.002	9.919	0.715	0.715	0.000	0.000	0.000	0.000
206	A	207	SER	0	0.016	-0.005	5.223	-4.675	-4.675	0.000	0.000	0.000	0.000
207	A	208	LYS	1	0.832	0.923	6.116	23.084	23.084	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.018	0.007	8.033	1.580	1.580	0.000	0.000	0.000	0.000
210	A	211	ASN	0	0.014	0.003	6.059	2.292	2.292	0.000	0.000	0.000	0.000
211	A	212	PHE	0	-0.010	0.000	8.481	2.956	2.956	0.000	0.000	0.000	0.000
212	A	213	ILE	0	0.024	0.003	7.960	2.073	2.073	0.000	0.000	0.000	0.000
213	A	214	GLN	0	0.000	-0.012	6.507	5.641	5.641	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.943	0.981	10.272	20.717	20.717	0.000	0.000	0.000	0.000
215	A	216	GLN	0	0.007	0.005	13.309	2.681	2.681	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-0.853	-0.932	11.169	-20.827	-20.827	0.000	0.000	0.000	0.000
217	A	218	LYS	1	0.938	0.990	14.120	17.951	17.951	0.000	0.000	0.000	0.000
218	A	219	ARG	1	0.748	0.839	16.067	16.102	16.102	0.000	0.000	0.000	0.000
219	A	220	ILE	0	0.038	0.014	16.370	1.045	1.045	0.000	0.000	0.000	0.000
220	A	221	PHE	0	-0.033	-0.021	13.763	0.930	0.930	0.000	0.000	0.000	0.000
221	A	222	THR	0	0.007	-0.015	19.399	0.824	0.824	0.000	0.000	0.000	0.000
222	A	223	ASN	0	-0.024	-0.030	21.943	0.810	0.810	0.000	0.000	0.000	0.000
223	A	224	LEU	0	0.016	0.020	21.180	0.571	0.571	0.000	0.000	0.000	0.000
224	A	225	HIS	0	-0.030	-0.016	20.412	0.651	0.651	0.000	0.000	0.000	0.000
225	A	226	ARG	1	0.843	0.938	25.059	11.546	11.546	0.000	0.000	0.000	0.000
226	A	227	GLN	0	-0.013	-0.015	27.026	0.145	0.145	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.016	0.009	25.680	0.369	0.369	0.000	0.000	0.000	0.000
228	A	229	PHE	0	-0.019	-0.014	28.871	0.316	0.316	0.000	0.000	0.000	0.000
229	A	230	CYS	0	-0.007	-0.001	31.229	0.351	0.351	0.000	0.000	0.000	0.000
230	A	231	TRP	0	-0.035	-0.016	28.647	0.220	0.220	0.000	0.000	0.000	0.000
231	A	232	ILE	0	0.029	0.020	33.417	0.184	0.184	0.000	0.000	0.000	0.000
232	A	233	ASP	-1	-0.747	-0.851	34.579	-7.864	-7.864	0.000	0.000	0.000	0.000
233	A	234	LYS	1	0.873	0.934	35.426	8.303	8.303	0.000	0.000	0.000	0.000
234	A	235	TRP	0	0.001	0.003	30.882	0.109	0.109	0.000	0.000	0.000	0.000
235	A	236	ILE	0	-0.053	-0.021	35.101	-0.013	-0.013	0.000	0.000	0.000	0.000
236	A	237	ASP	-1	-0.813	-0.893	36.350	-7.519	-7.519	0.000	0.000	0.000	0.000
237	A	238	LEU	0	-0.077	-0.012	34.864	0.128	0.128	0.000	0.000	0.000	0.000
238	A	239	THR	0	0.003	-0.031	36.086	-0.180	-0.180	0.000	0.000	0.000	0.000
239	A	240	MET	0	-0.010	-0.019	30.004	-0.159	-0.159	0.000	0.000	0.000	0.000
240	A	241	GLU	-1	-0.859	-0.931	33.995	-8.276	-8.276	0.000	0.000	0.000	0.000
241	A	242	ASP	-1	-0.846	-0.890	36.717	-7.702	-7.702	0.000	0.000	0.000	0.000
242	A	243	ILE	0	-0.018	-0.005	30.199	-0.071	-0.071	0.000	0.000	0.000	0.000
243	A	244	ARG	1	0.864	0.925	28.146	9.942	9.942	0.000	0.000	0.000	0.000
244	A	245	ARG	1	0.938	0.958	33.370	7.736	7.736	0.000	0.000	0.000	0.000
245	A	246	MET	0	-0.010	0.006	33.002	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.816	-0.881	28.066	-10.612	-10.612	0.000	0.000	0.000	0.000
247	A	248	ASP	-1	-0.902	-0.947	31.341	-9.075	-9.075	0.000	0.000	0.000	0.000
248	A	249	GLU	-1	-0.891	-0.945	33.878	-7.931	-7.931	0.000	0.000	0.000	0.000
249	A	250	THR	0	-0.005	-0.012	29.494	-0.087	-0.087	0.000	0.000	0.000	0.000
250	A	251	GLN	0	-0.031	-0.022	29.612	-0.458	-0.458	0.000	0.000	0.000	0.000
251	A	252	LYS	1	0.835	0.919	31.236	8.061	8.061	0.000	0.000	0.000	0.000
252	A	253	GLU	-1	-0.881	-0.944	33.559	-8.777	-8.777	0.000	0.000	0.000	0.000
253	A	254	LEU	0	-0.008	-0.015	27.360	0.012	0.012	0.000	0.000	0.000	0.000
254	A	255	GLU	-1	-0.948	-0.960	31.214	-9.101	-9.101	0.000	0.000	0.000	0.000
255	A	256	THR	0	-0.036	-0.022	32.771	0.085	0.085	0.000	0.000	0.000	0.000
256	A	257	MET	0	-0.060	-0.033	31.953	0.121	0.121	0.000	0.000	0.000	0.000
257	A	258	ARG	1	0.859	0.935	27.072	11.409	11.409	0.000	0.000	0.000	0.000
258	A	259	LYS	1	0.847	0.937	31.196	9.121	9.121	0.000	0.000	0.000	0.000
259	A	260	LYS	1	0.961	0.991	34.160	8.477	8.477	0.000	0.000	0.000	0.000
260	A	261	GLY	0	-0.003	0.002	34.427	-0.216	-0.216	0.000	0.000	0.000	0.000
261	A	262	SER	0	0.005	0.001	33.281	0.046	0.046	0.000	0.000	0.000	0.000
262	A	263	VAL	0	-0.004	0.004	26.783	0.006	0.006	0.000	0.000	0.000	0.000
263	A	264	ARG	1	0.878	0.938	28.753	10.163	10.163	0.000	0.000	0.000	0.000
264	A	265	GLY	0	0.022	0.017	26.985	-0.356	-0.356	0.000	0.000	0.000	0.000
265	A	266	THR	0	-0.021	-0.043	21.449	0.097	0.097	0.000	0.000	0.000	0.000
266	A	267	SER	0	-0.017	-0.015	22.558	-0.232	-0.232	0.000	0.000	0.000	0.000
267	A	268	ALA	0	0.000	0.012	18.219	-0.074	-0.074	0.000	0.000	0.000	0.000
268	A	269	ALA	0	-0.009	-0.006	20.315	-0.023	-0.023	0.000	0.000	0.000	0.000
269	A	270	ASP	-1	-0.927	-0.969	15.521	-20.014	-20.014	0.000	0.000	0.000	0.000
270	A	271	ALA	-1	-0.900	-0.930	18.972	-13.747	-13.747	0.000	0.000	0.000	0.000

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