FMO DATABASE

FMODB ID: VZZ31

Calculation Name: 4MLR-E-Xray547

Preferred Name:

Target Type:

Ligand 3-letter code: KPI | PG4 | PGE | ACT | GOL | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4MLR

Chain ID: E

ChEMBL ID:

UniProt ID: Q9PPB4

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	294
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4247843.163902
FMO2-HF: Nuclear repulsion	4134152.084542
FMO2-HF: Total energy	-113691.079361
FMO2-MP2: Total energy	-114019.69887

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(E:5:ILE)

Summations of interaction energy for fragment #1(E:5:ILE)

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.
-84.841	-76.344	11.821	-6.244	-14.072	-0.069

Interaction energy analysis for fragmet #1(E:5:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.833 / q_NPA : 0.920

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	E	7	ILE	0	0.026	0.010	2.490	-0.993	1.568	1.645	-1.027	-3.178	-0.005
4	E	8	GLY	0	0.041	0.028	5.101	1.751	1.795	-0.001	-0.004	-0.040	0.000
72	E	76	LYS	1	0.910	0.966	4.505	51.499	51.613	-0.001	-0.012	-0.100	0.000
129	E	133	PRO	0	-0.073	-0.039	2.293	-3.223	-1.992	0.558	-0.640	-1.149	-0.010
130	E	134	VAL	0	0.022	0.011	4.987	3.315	3.324	-0.001	-0.007	-0.001	0.000
159	E	163	TYR	0	0.039	-0.002	2.216	-12.978	-9.182	5.694	-3.528	-5.962	-0.043
160	E	164	GLY	0	0.037	0.002	4.278	-1.351	-1.204	-0.001	-0.020	-0.126	0.000
182	E	186	MET	0	-0.047	-0.022	2.229	-2.215	-1.713	3.929	-1.004	-3.427	-0.011
200	E	204	LYS	1	0.863	0.897	4.722	26.657	26.750	-0.001	-0.002	-0.089	0.000
5	E	9	ALA	0	-0.014	-0.012	8.386	0.529	0.529	0.000	0.000	0.000	0.000
6	E	10	MET	0	-0.029	-0.002	6.867	-1.376	-1.376	0.000	0.000	0.000	0.000
7	E	11	THR	0	0.019	0.008	11.999	0.981	0.981	0.000	0.000	0.000	0.000
8	E	12	ALA	0	-0.042	-0.009	15.226	-0.657	-0.657	0.000	0.000	0.000	0.000
9	E	13	LEU	0	-0.004	0.008	16.634	1.072	1.072	0.000	0.000	0.000	0.000
10	E	14	ILE	0	-0.006	-0.001	19.169	0.240	0.240	0.000	0.000	0.000	0.000
11	E	15	THR	0	0.005	-0.012	22.816	-0.355	-0.355	0.000	0.000	0.000	0.000
12	E	16	PRO	0	-0.048	-0.010	24.432	0.420	0.420	0.000	0.000	0.000	0.000
13	E	17	PHE	0	-0.015	-0.023	27.660	-0.114	-0.114	0.000	0.000	0.000	0.000
14	E	18	LYS	1	0.900	0.949	30.864	9.419	9.419	0.000	0.000	0.000	0.000
15	E	19	ASN	0	-0.038	-0.030	34.178	0.109	0.109	0.000	0.000	0.000	0.000
16	E	20	GLY	0	0.009	0.010	34.096	0.089	0.089	0.000	0.000	0.000	0.000
17	E	21	LYS	1	0.942	0.975	32.410	8.656	8.656	0.000	0.000	0.000	0.000
18	E	22	VAL	0	0.055	0.027	25.992	-0.018	-0.018	0.000	0.000	0.000	0.000
19	E	23	ASP	-1	-0.830	-0.894	29.056	-10.105	-10.105	0.000	0.000	0.000	0.000
20	E	24	GLU	-1	-0.863	-0.958	26.372	-11.756	-11.756	0.000	0.000	0.000	0.000
21	E	25	GLN	0	-0.016	0.004	26.276	-0.235	-0.235	0.000	0.000	0.000	0.000
22	E	26	SER	0	-0.029	-0.051	27.905	-0.198	-0.198	0.000	0.000	0.000	0.000
23	E	27	TYR	0	-0.057	-0.029	19.327	-0.321	-0.321	0.000	0.000	0.000	0.000
24	E	28	ALA	0	0.057	0.028	22.903	-0.533	-0.533	0.000	0.000	0.000	0.000
25	E	29	ARG	1	0.904	0.965	23.331	10.017	10.017	0.000	0.000	0.000	0.000
26	E	30	LEU	0	-0.006	-0.014	23.391	-0.144	-0.144	0.000	0.000	0.000	0.000
27	E	31	ILE	0	0.000	0.006	17.960	-0.538	-0.538	0.000	0.000	0.000	0.000
28	E	32	LYS	1	0.959	0.978	19.438	12.111	12.111	0.000	0.000	0.000	0.000
29	E	33	ARG	1	0.759	0.884	21.037	12.070	12.070	0.000	0.000	0.000	0.000
30	E	34	GLN	0	0.003	0.014	17.061	-0.658	-0.658	0.000	0.000	0.000	0.000
31	E	35	ILE	0	0.012	0.008	16.356	-0.439	-0.439	0.000	0.000	0.000	0.000
32	E	36	GLU	-1	-0.892	-0.958	17.772	-13.964	-13.964	0.000	0.000	0.000	0.000
33	E	37	ASN	0	-0.104	-0.059	19.478	0.897	0.897	0.000	0.000	0.000	0.000
34	E	38	GLY	0	0.028	0.020	16.018	-0.061	-0.061	0.000	0.000	0.000	0.000
35	E	39	ILE	0	-0.042	0.005	13.541	-0.747	-0.747	0.000	0.000	0.000	0.000
36	E	40	ASP	-1	-0.804	-0.878	8.516	-25.091	-25.091	0.000	0.000	0.000	0.000
37	E	41	ALA	0	-0.010	-0.016	8.529	-2.218	-2.218	0.000	0.000	0.000	0.000
38	E	42	VAL	0	-0.001	-0.002	10.681	2.005	2.005	0.000	0.000	0.000	0.000
39	E	43	VAL	0	-0.004	-0.005	11.089	-1.450	-1.450	0.000	0.000	0.000	0.000
40	E	44	PRO	0	0.015	0.018	13.505	1.427	1.427	0.000	0.000	0.000	0.000
41	E	45	VAL	0	-0.007	-0.004	16.013	-0.610	-0.610	0.000	0.000	0.000	0.000
42	E	46	GLY	0	0.064	0.037	16.731	-0.266	-0.266	0.000	0.000	0.000	0.000
43	E	47	THR	0	-0.034	-0.039	17.395	0.609	0.609	0.000	0.000	0.000	0.000
44	E	48	THR	0	0.001	-0.005	19.579	0.744	0.744	0.000	0.000	0.000	0.000
45	E	49	GLY	0	0.050	0.038	20.425	0.504	0.504	0.000	0.000	0.000	0.000
46	E	50	GLU	-1	-0.762	-0.892	21.632	-10.775	-10.775	0.000	0.000	0.000	0.000
47	E	51	SER	0	0.035	0.032	20.047	0.594	0.594	0.000	0.000	0.000	0.000
48	E	52	ALA	0	-0.022	-0.012	22.718	0.254	0.254	0.000	0.000	0.000	0.000
49	E	53	THR	0	-0.029	-0.006	25.302	0.282	0.282	0.000	0.000	0.000	0.000
50	E	54	LEU	0	-0.034	-0.004	23.009	0.351	0.351	0.000	0.000	0.000	0.000
51	E	55	THR	0	0.012	0.002	26.716	-0.059	-0.059	0.000	0.000	0.000	0.000
52	E	56	HIS	0	0.055	0.015	22.392	-0.780	-0.780	0.000	0.000	0.000	0.000
53	E	57	GLU	-1	-0.869	-0.939	23.910	-11.660	-11.660	0.000	0.000	0.000	0.000
54	E	58	GLU	-1	-0.746	-0.821	24.992	-11.186	-11.186	0.000	0.000	0.000	0.000
55	E	59	HIS	0	0.002	-0.003	17.782	0.248	0.248	0.000	0.000	0.000	0.000
56	E	60	ARG	1	0.812	0.890	20.247	13.482	13.482	0.000	0.000	0.000	0.000
57	E	61	THR	0	0.031	0.013	20.543	-0.553	-0.553	0.000	0.000	0.000	0.000
58	E	62	CYS	0	-0.051	-0.033	20.917	-0.110	-0.110	0.000	0.000	0.000	0.000
59	E	63	ILE	0	-0.023	-0.009	15.239	-0.836	-0.836	0.000	0.000	0.000	0.000
60	E	64	GLU	-1	-0.820	-0.904	17.273	-14.824	-14.824	0.000	0.000	0.000	0.000
61	E	65	ILE	0	0.004	0.007	19.205	-0.382	-0.382	0.000	0.000	0.000	0.000
62	E	66	ALA	0	0.006	0.012	16.199	0.004	0.004	0.000	0.000	0.000	0.000
63	E	67	VAL	0	0.014	0.014	13.759	-0.664	-0.664	0.000	0.000	0.000	0.000
64	E	68	GLU	-1	-0.834	-0.910	16.003	-15.355	-15.355	0.000	0.000	0.000	0.000
65	E	69	THR	0	-0.090	-0.053	19.270	0.664	0.664	0.000	0.000	0.000	0.000
66	E	70	CYS	0	-0.037	-0.007	14.510	0.159	0.159	0.000	0.000	0.000	0.000
67	E	71	LYS	1	0.845	0.924	15.720	14.815	14.815	0.000	0.000	0.000	0.000
68	E	72	GLY	0	-0.022	-0.006	16.078	1.076	1.076	0.000	0.000	0.000	0.000
69	E	73	THR	0	-0.062	-0.040	15.434	0.183	0.183	0.000	0.000	0.000	0.000
70	E	74	LYS	1	0.920	0.937	11.400	20.441	20.441	0.000	0.000	0.000	0.000
71	E	75	VAL	0	-0.015	0.019	10.508	-2.281	-2.281	0.000	0.000	0.000	0.000
73	E	77	VAL	0	0.010	-0.007	9.974	1.689	1.689	0.000	0.000	0.000	0.000
74	E	78	LEU	0	-0.020	-0.003	6.060	-1.920	-1.920	0.000	0.000	0.000	0.000
75	E	79	ALA	0	0.035	0.000	9.269	2.351	2.351	0.000	0.000	0.000	0.000
76	E	80	GLY	0	0.012	0.023	12.154	-0.988	-0.988	0.000	0.000	0.000	0.000
77	E	81	ALA	0	0.014	-0.002	13.556	1.094	1.094	0.000	0.000	0.000	0.000
78	E	82	GLY	0	-0.028	-0.008	15.331	0.362	0.362	0.000	0.000	0.000	0.000
79	E	83	SER	0	-0.007	-0.012	16.820	0.703	0.703	0.000	0.000	0.000	0.000
80	E	84	ASN	0	-0.048	-0.026	20.186	-0.509	-0.509	0.000	0.000	0.000	0.000
81	E	85	ALA	0	0.049	0.041	22.781	0.328	0.328	0.000	0.000	0.000	0.000
82	E	86	THR	0	0.025	-0.017	19.730	-0.255	-0.255	0.000	0.000	0.000	0.000
83	E	87	HIS	0	0.017	0.007	20.484	-0.795	-0.795	0.000	0.000	0.000	0.000
84	E	88	GLU	-1	-0.848	-0.906	22.099	-12.796	-12.796	0.000	0.000	0.000	0.000
85	E	89	ALA	0	0.013	0.010	17.078	-0.425	-0.425	0.000	0.000	0.000	0.000
86	E	90	VAL	0	0.023	0.010	16.948	-0.983	-0.983	0.000	0.000	0.000	0.000
87	E	91	GLY	0	-0.009	-0.002	18.001	-0.434	-0.434	0.000	0.000	0.000	0.000
88	E	92	LEU	0	-0.045	-0.016	17.214	0.050	0.050	0.000	0.000	0.000	0.000
89	E	93	ALA	0	0.027	0.018	13.716	-0.768	-0.768	0.000	0.000	0.000	0.000
90	E	94	LYS	1	0.876	0.922	14.192	14.828	14.828	0.000	0.000	0.000	0.000
91	E	95	PHE	0	0.018	0.013	16.293	-0.209	-0.209	0.000	0.000	0.000	0.000
92	E	96	ALA	0	0.031	0.005	12.904	-0.063	-0.063	0.000	0.000	0.000	0.000
93	E	97	LYS	1	0.853	0.933	11.872	21.165	21.165	0.000	0.000	0.000	0.000
94	E	98	GLU	-1	-0.925	-0.956	13.112	-15.445	-15.445	0.000	0.000	0.000	0.000
95	E	99	HIS	1	0.771	0.881	16.100	16.227	16.227	0.000	0.000	0.000	0.000
96	E	100	GLY	0	0.027	0.023	13.469	0.280	0.280	0.000	0.000	0.000	0.000
97	E	101	ALA	0	0.003	-0.001	11.135	-0.511	-0.511	0.000	0.000	0.000	0.000
98	E	102	ASP	-1	-0.851	-0.931	6.337	-35.611	-35.611	0.000	0.000	0.000	0.000
99	E	103	GLY	0	0.003	-0.017	5.723	-8.093	-8.093	0.000	0.000	0.000	0.000
100	E	104	ILE	0	-0.038	-0.012	7.159	4.300	4.300	0.000	0.000	0.000	0.000
101	E	105	LEU	0	-0.003	0.010	8.482	-2.043	-2.043	0.000	0.000	0.000	0.000
102	E	106	SER	0	0.006	-0.002	10.637	2.502	2.502	0.000	0.000	0.000	0.000
103	E	107	VAL	0	-0.004	0.008	13.315	-0.452	-0.452	0.000	0.000	0.000	0.000
104	E	108	ALA	0	0.033	0.022	16.126	0.287	0.287	0.000	0.000	0.000	0.000
105	E	109	PRO	0	-0.027	-0.023	18.344	0.498	0.498	0.000	0.000	0.000	0.000
106	E	110	PHE	0	0.087	0.043	20.873	0.427	0.427	0.000	0.000	0.000	0.000
107	E	111	TYR	0	-0.035	-0.001	23.986	0.201	0.201	0.000	0.000	0.000	0.000
108	E	112	ASN	0	-0.013	-0.032	25.110	0.114	0.114	0.000	0.000	0.000	0.000
109	E	113	LYS	1	0.869	0.953	25.982	10.923	10.923	0.000	0.000	0.000	0.000
110	E	114	PRO	0	0.046	0.030	22.945	0.323	0.323	0.000	0.000	0.000	0.000
111	E	115	THR	0	0.025	0.001	25.051	-0.281	-0.281	0.000	0.000	0.000	0.000
112	E	116	GLN	0	0.064	0.032	20.832	-0.985	-0.985	0.000	0.000	0.000	0.000
113	E	117	GLN	0	-0.023	-0.011	21.106	-0.599	-0.599	0.000	0.000	0.000	0.000
114	E	118	GLY	0	0.037	0.022	22.069	-0.364	-0.364	0.000	0.000	0.000	0.000
115	E	119	LEU	0	-0.038	-0.026	18.816	-0.527	-0.527	0.000	0.000	0.000	0.000
116	E	120	TYR	0	-0.068	-0.070	16.277	-0.637	-0.637	0.000	0.000	0.000	0.000
117	E	121	GLU	-1	-0.851	-0.923	17.655	-13.569	-13.569	0.000	0.000	0.000	0.000
118	E	122	HIS	0	0.009	0.025	17.554	0.094	0.094	0.000	0.000	0.000	0.000
119	E	123	TYR	0	-0.013	-0.057	13.560	-0.223	-0.223	0.000	0.000	0.000	0.000
120	E	124	LYS	1	0.996	1.015	14.421	14.485	14.485	0.000	0.000	0.000	0.000
121	E	125	ALA	0	-0.032	-0.014	16.141	-0.387	-0.387	0.000	0.000	0.000	0.000
122	E	126	ILE	0	-0.027	-0.010	12.959	-0.289	-0.289	0.000	0.000	0.000	0.000
123	E	127	ALA	0	0.017	0.025	11.894	-0.561	-0.561	0.000	0.000	0.000	0.000
124	E	128	GLN	0	0.013	0.001	12.769	-0.581	-0.581	0.000	0.000	0.000	0.000
125	E	129	SER	0	-0.082	-0.040	15.189	0.965	0.965	0.000	0.000	0.000	0.000
126	E	130	VAL	0	-0.075	-0.048	10.632	0.615	0.615	0.000	0.000	0.000	0.000
127	E	131	ASP	-1	-0.789	-0.896	9.990	-24.980	-24.980	0.000	0.000	0.000	0.000
128	E	132	ILE	0	-0.024	0.002	6.755	-4.138	-4.138	0.000	0.000	0.000	0.000
131	E	135	LEU	0	-0.047	-0.003	5.695	-2.138	-2.138	0.000	0.000	0.000	0.000
132	E	136	LEU	0	0.053	0.016	7.435	3.325	3.325	0.000	0.000	0.000	0.000
133	E	137	TYR	0	-0.002	-0.021	10.964	-0.429	-0.429	0.000	0.000	0.000	0.000
134	E	138	ASN	0	-0.017	-0.031	13.683	1.571	1.571	0.000	0.000	0.000	0.000
135	E	139	VAL	0	0.018	0.000	16.773	-0.031	-0.031	0.000	0.000	0.000	0.000
136	E	140	PRO	0	0.070	0.034	19.847	0.621	0.621	0.000	0.000	0.000	0.000
137	E	141	GLY	0	-0.017	-0.004	22.894	0.461	0.461	0.000	0.000	0.000	0.000
138	E	142	ARG	1	0.835	0.913	22.587	12.871	12.871	0.000	0.000	0.000	0.000
139	E	143	THR	0	-0.011	-0.001	20.292	0.371	0.371	0.000	0.000	0.000	0.000
140	E	144	GLY	0	0.043	0.026	23.747	0.337	0.337	0.000	0.000	0.000	0.000
141	E	145	CYS	0	-0.092	-0.046	22.769	0.233	0.233	0.000	0.000	0.000	0.000
142	E	146	GLU	-1	-0.768	-0.862	20.072	-14.655	-14.655	0.000	0.000	0.000	0.000
143	E	147	ILE	0	-0.004	0.007	15.057	0.390	0.390	0.000	0.000	0.000	0.000
144	E	148	SER	0	-0.018	-0.024	18.054	-0.305	-0.305	0.000	0.000	0.000	0.000
145	E	149	THR	0	0.070	-0.006	16.703	-0.909	-0.909	0.000	0.000	0.000	0.000
146	E	150	ASP	-1	-0.877	-0.938	16.379	-14.910	-14.910	0.000	0.000	0.000	0.000
147	E	151	THR	0	-0.091	-0.058	16.759	-0.109	-0.109	0.000	0.000	0.000	0.000
148	E	152	ILE	0	0.003	0.001	11.822	-0.882	-0.882	0.000	0.000	0.000	0.000
149	E	153	ILE	0	-0.007	-0.005	12.322	-1.501	-1.501	0.000	0.000	0.000	0.000
150	E	154	LYS	1	0.924	0.967	13.315	14.286	14.286	0.000	0.000	0.000	0.000
151	E	155	LEU	0	-0.033	-0.014	12.101	-0.552	-0.552	0.000	0.000	0.000	0.000
152	E	156	PHE	0	-0.042	-0.014	5.288	-1.050	-1.050	0.000	0.000	0.000	0.000
153	E	157	ARG	1	0.803	0.895	9.282	17.933	17.933	0.000	0.000	0.000	0.000
154	E	158	ASP	-1	-0.829	-0.887	12.006	-17.513	-17.513	0.000	0.000	0.000	0.000
155	E	159	CYS	0	-0.073	-0.031	11.018	1.396	1.396	0.000	0.000	0.000	0.000
156	E	160	GLU	-1	-0.867	-0.926	8.732	-26.900	-26.900	0.000	0.000	0.000	0.000
157	E	161	ASN	0	-0.040	-0.025	6.289	-4.777	-4.777	0.000	0.000	0.000	0.000
158	E	162	ILE	0	-0.026	-0.008	6.087	-5.266	-5.266	0.000	0.000	0.000	0.000
161	E	165	VAL	0	-0.017	-0.005	6.832	1.380	1.380	0.000	0.000	0.000	0.000
162	E	166	LYS	1	0.891	0.990	9.995	19.508	19.508	0.000	0.000	0.000	0.000
163	E	167	GLU	-1	-0.730	-0.824	11.576	-16.096	-16.096	0.000	0.000	0.000	0.000
164	E	168	ALA	0	-0.034	-0.022	14.643	0.293	0.293	0.000	0.000	0.000	0.000
165	E	169	SER	0	-0.007	-0.050	17.936	0.872	0.872	0.000	0.000	0.000	0.000
166	E	170	GLY	0	0.022	0.026	20.215	0.624	0.624	0.000	0.000	0.000	0.000
167	E	171	ASN	0	-0.017	-0.004	20.452	0.434	0.434	0.000	0.000	0.000	0.000
168	E	172	ILE	0	0.045	0.006	17.884	-0.689	-0.689	0.000	0.000	0.000	0.000
169	E	173	ASP	-1	-0.928	-0.951	19.370	-12.984	-12.984	0.000	0.000	0.000	0.000
170	E	174	LYS	1	0.813	0.884	17.131	16.135	16.135	0.000	0.000	0.000	0.000
171	E	175	CYS	0	-0.079	-0.034	15.329	-1.098	-1.098	0.000	0.000	0.000	0.000
172	E	176	VAL	0	0.020	0.014	15.435	-0.811	-0.811	0.000	0.000	0.000	0.000
173	E	177	ASP	-1	-0.815	-0.879	17.335	-15.201	-15.201	0.000	0.000	0.000	0.000
174	E	178	LEU	0	-0.019	-0.019	12.946	-0.489	-0.489	0.000	0.000	0.000	0.000
175	E	179	LEU	0	-0.025	-0.013	9.993	-1.079	-1.079	0.000	0.000	0.000	0.000
176	E	180	ALA	0	-0.028	0.001	13.482	-0.051	-0.051	0.000	0.000	0.000	0.000
177	E	181	HIS	0	-0.071	-0.045	16.239	0.608	0.608	0.000	0.000	0.000	0.000
178	E	182	GLU	-1	-0.797	-0.864	9.910	-22.629	-22.629	0.000	0.000	0.000	0.000
179	E	183	PRO	0	0.049	0.029	10.587	-1.736	-1.736	0.000	0.000	0.000	0.000
180	E	184	ARG	1	0.792	0.863	7.431	22.473	22.473	0.000	0.000	0.000	0.000
181	E	185	MET	0	-0.027	0.011	5.569	-4.371	-4.371	0.000	0.000	0.000	0.000
183	E	187	LEU	0	0.044	0.025	5.584	0.755	0.755	0.000	0.000	0.000	0.000
184	E	188	ILE	0	-0.036	-0.011	5.735	-0.444	-0.444	0.000	0.000	0.000	0.000
185	E	189	SER	0	0.030	-0.003	9.635	1.703	1.703	0.000	0.000	0.000	0.000
186	E	190	GLY	0	0.012	-0.028	13.168	-0.931	-0.931	0.000	0.000	0.000	0.000
187	E	191	GLU	-1	-0.917	-0.965	15.444	-12.487	-12.487	0.000	0.000	0.000	0.000
188	E	192	ASP	-1	-0.722	-0.835	18.278	-16.159	-16.159	0.000	0.000	0.000	0.000
189	E	193	ALA	0	-0.064	-0.029	19.446	0.126	0.126	0.000	0.000	0.000	0.000
190	E	194	ILE	0	0.010	0.006	18.421	0.385	0.385	0.000	0.000	0.000	0.000
191	E	195	ASN	0	0.027	0.024	15.719	-1.198	-1.198	0.000	0.000	0.000	0.000
192	E	196	TYR	0	0.058	0.026	15.286	-0.748	-0.748	0.000	0.000	0.000	0.000
193	E	197	PRO	0	-0.017	-0.006	16.609	-0.366	-0.366	0.000	0.000	0.000	0.000
194	E	198	ILE	0	0.054	0.028	12.523	-0.266	-0.266	0.000	0.000	0.000	0.000
195	E	199	LEU	0	-0.041	-0.016	10.460	-0.949	-0.949	0.000	0.000	0.000	0.000
196	E	200	SER	0	-0.070	-0.036	12.853	-0.114	-0.114	0.000	0.000	0.000	0.000
197	E	201	ASN	0	-0.027	-0.013	15.263	0.006	0.006	0.000	0.000	0.000	0.000
198	E	202	GLY	0	0.072	0.043	11.635	-0.121	-0.121	0.000	0.000	0.000	0.000
199	E	203	GLY	0	-0.002	0.018	9.445	-2.194	-2.194	0.000	0.000	0.000	0.000
201	E	205	GLY	0	0.046	0.005	6.472	-2.484	-2.484	0.000	0.000	0.000	0.000
202	E	206	VAL	0	-0.029	-0.002	8.765	1.465	1.465	0.000	0.000	0.000	0.000
203	E	207	ILE	0	-0.017	-0.003	9.309	-0.746	-0.746	0.000	0.000	0.000	0.000
204	E	208	SER	0	-0.045	-0.048	12.900	1.313	1.313	0.000	0.000	0.000	0.000
205	E	209	VAL	0	-0.015	-0.009	16.417	-0.161	-0.161	0.000	0.000	0.000	0.000
206	E	210	THR	0	0.038	-0.011	19.926	0.365	0.365	0.000	0.000	0.000	0.000
207	E	211	SER	0	0.015	-0.007	16.950	0.737	0.737	0.000	0.000	0.000	0.000
208	E	212	ASN	0	-0.012	-0.021	19.568	0.153	0.153	0.000	0.000	0.000	0.000
209	E	213	LEU	0	0.060	0.029	21.742	0.371	0.371	0.000	0.000	0.000	0.000
210	E	214	LEU	0	-0.025	-0.015	22.868	0.390	0.390	0.000	0.000	0.000	0.000
211	E	215	PRO	0	0.017	0.014	19.080	-0.425	-0.425	0.000	0.000	0.000	0.000
212	E	216	ASP	-1	-0.789	-0.896	18.337	-13.446	-13.446	0.000	0.000	0.000	0.000
213	E	217	MET	0	-0.040	-0.008	19.774	-0.139	-0.139	0.000	0.000	0.000	0.000
214	E	218	ILE	0	0.028	0.012	15.803	-0.254	-0.254	0.000	0.000	0.000	0.000
215	E	219	SER	0	-0.028	-0.022	14.985	-0.933	-0.933	0.000	0.000	0.000	0.000
216	E	220	ALA	0	0.013	0.002	15.343	-0.648	-0.648	0.000	0.000	0.000	0.000
217	E	221	LEU	0	-0.048	-0.010	15.945	-0.188	-0.188	0.000	0.000	0.000	0.000
218	E	222	THR	0	-0.015	-0.031	10.759	-0.328	-0.328	0.000	0.000	0.000	0.000
219	E	223	HIS	1	0.826	0.894	10.587	21.294	21.294	0.000	0.000	0.000	0.000
220	E	224	PHE	0	0.024	0.005	13.556	0.013	0.013	0.000	0.000	0.000	0.000
221	E	225	ALA	0	-0.010	-0.016	13.126	0.277	0.277	0.000	0.000	0.000	0.000
222	E	226	LEU	0	-0.084	-0.040	7.805	-0.607	-0.607	0.000	0.000	0.000	0.000
223	E	227	ASP	-1	-0.951	-0.957	11.259	-16.913	-16.913	0.000	0.000	0.000	0.000
224	E	228	GLU	-1	-0.951	-0.962	13.813	-15.821	-15.821	0.000	0.000	0.000	0.000
225	E	229	ASN	0	0.032	0.027	15.706	1.386	1.386	0.000	0.000	0.000	0.000
226	E	230	TYR	0	0.033	-0.018	14.648	0.003	0.003	0.000	0.000	0.000	0.000
227	E	231	LYS	1	0.903	0.971	19.063	10.897	10.897	0.000	0.000	0.000	0.000
228	E	232	GLU	-1	-0.892	-0.960	20.735	-11.231	-11.231	0.000	0.000	0.000	0.000
229	E	233	ALA	0	0.015	0.014	17.097	0.016	0.016	0.000	0.000	0.000	0.000
230	E	234	LYS	1	0.860	0.905	18.996	11.296	11.296	0.000	0.000	0.000	0.000
231	E	235	LYS	1	0.877	0.954	21.654	10.714	10.714	0.000	0.000	0.000	0.000
232	E	236	ILE	0	0.076	0.026	20.269	0.318	0.318	0.000	0.000	0.000	0.000
233	E	237	ASN	0	0.023	0.004	19.704	-0.536	-0.536	0.000	0.000	0.000	0.000
234	E	238	ASP	-1	-0.906	-0.925	21.902	-10.992	-10.992	0.000	0.000	0.000	0.000
235	E	239	GLU	-1	-0.962	-0.977	25.405	-10.717	-10.717	0.000	0.000	0.000	0.000
236	E	240	LEU	0	0.033	0.021	21.372	0.370	0.370	0.000	0.000	0.000	0.000
237	E	241	TYR	0	0.021	0.028	25.247	-0.102	-0.102	0.000	0.000	0.000	0.000
238	E	242	ASN	0	0.011	-0.008	26.400	-0.085	-0.085	0.000	0.000	0.000	0.000
239	E	243	ILE	0	0.045	0.025	25.223	0.095	0.095	0.000	0.000	0.000	0.000
240	E	244	ASN	0	0.059	0.021	21.454	-0.165	-0.165	0.000	0.000	0.000	0.000
241	E	245	LYS	1	0.898	0.959	24.743	10.809	10.809	0.000	0.000	0.000	0.000
242	E	246	ILE	0	0.007	0.010	27.475	0.110	0.110	0.000	0.000	0.000	0.000
243	E	247	LEU	0	-0.006	-0.001	23.971	0.149	0.149	0.000	0.000	0.000	0.000
244	E	248	PHE	0	-0.047	-0.027	21.006	-0.344	-0.344	0.000	0.000	0.000	0.000
245	E	249	CYS	0	-0.076	-0.026	27.247	0.263	0.263	0.000	0.000	0.000	0.000
246	E	250	GLU	-1	-0.720	-0.833	30.360	-8.563	-8.563	0.000	0.000	0.000	0.000
247	E	251	SER	0	0.008	-0.014	28.178	-0.409	-0.409	0.000	0.000	0.000	0.000
248	E	252	ASN	0	0.017	0.026	21.794	0.211	0.211	0.000	0.000	0.000	0.000
249	E	253	PRO	0	0.030	0.006	24.228	-0.135	-0.135	0.000	0.000	0.000	0.000
250	E	254	ILE	0	0.027	0.014	25.894	0.039	0.039	0.000	0.000	0.000	0.000
251	E	255	PRO	0	0.000	0.009	27.854	0.167	0.167	0.000	0.000	0.000	0.000
252	E	256	ILE	0	0.017	0.018	23.508	0.171	0.171	0.000	0.000	0.000	0.000
253	E	257	LYS	1	0.823	0.900	26.653	11.198	11.198	0.000	0.000	0.000	0.000
254	E	258	THR	0	0.009	-0.006	28.767	0.333	0.333	0.000	0.000	0.000	0.000
255	E	259	ALA	0	0.020	-0.010	28.373	0.223	0.223	0.000	0.000	0.000	0.000
256	E	260	MET	0	-0.037	-0.019	24.872	0.071	0.071	0.000	0.000	0.000	0.000
257	E	261	TYR	0	-0.019	-0.003	29.309	0.204	0.204	0.000	0.000	0.000	0.000
258	E	262	LEU	0	0.001	-0.007	32.899	0.198	0.198	0.000	0.000	0.000	0.000
259	E	263	ALA	0	-0.043	-0.011	30.261	0.175	0.175	0.000	0.000	0.000	0.000
260	E	264	GLY	0	-0.022	0.002	32.297	-0.006	-0.006	0.000	0.000	0.000	0.000
261	E	265	LEU	0	-0.054	-0.037	26.728	-0.132	-0.132	0.000	0.000	0.000	0.000
262	E	266	ILE	0	-0.044	-0.028	28.527	-0.371	-0.371	0.000	0.000	0.000	0.000
263	E	267	GLU	-1	-0.864	-0.926	31.234	-9.077	-9.077	0.000	0.000	0.000	0.000
264	E	268	SER	0	-0.038	-0.041	33.871	0.242	0.242	0.000	0.000	0.000	0.000
265	E	269	LEU	0	-0.029	0.001	32.516	-0.316	-0.316	0.000	0.000	0.000	0.000
266	E	270	GLU	-1	-0.784	-0.858	33.000	-8.877	-8.877	0.000	0.000	0.000	0.000
267	E	271	PHE	0	-0.024	-0.004	29.172	-0.441	-0.441	0.000	0.000	0.000	0.000
268	E	272	ARG	1	0.689	0.816	29.506	10.798	10.798	0.000	0.000	0.000	0.000
269	E	273	LEU	0	0.029	0.022	31.604	-0.139	-0.139	0.000	0.000	0.000	0.000
270	E	274	PRO	0	-0.015	-0.021	31.076	-0.127	-0.127	0.000	0.000	0.000	0.000
271	E	275	LEU	0	-0.042	-0.013	27.398	0.075	0.075	0.000	0.000	0.000	0.000
272	E	276	CYS	0	-0.023	-0.029	32.084	0.205	0.205	0.000	0.000	0.000	0.000
273	E	277	SER	0	0.033	0.013	33.623	-0.235	-0.235	0.000	0.000	0.000	0.000
274	E	278	PRO	0	-0.020	0.010	33.802	0.114	0.114	0.000	0.000	0.000	0.000
275	E	279	SER	0	-0.027	-0.029	35.855	0.268	0.268	0.000	0.000	0.000	0.000
276	E	280	LYS	1	0.976	0.977	38.445	6.784	6.784	0.000	0.000	0.000	0.000
277	E	281	GLU	-1	-0.879	-0.944	40.159	-7.462	-7.462	0.000	0.000	0.000	0.000
278	E	282	ASN	0	-0.054	-0.055	34.682	-0.042	-0.042	0.000	0.000	0.000	0.000
279	E	283	PHE	0	0.007	0.004	35.497	-0.229	-0.229	0.000	0.000	0.000	0.000
280	E	284	ALA	0	0.039	0.020	36.659	-0.117	-0.117	0.000	0.000	0.000	0.000
281	E	285	LYS	1	0.988	0.998	35.518	8.155	8.155	0.000	0.000	0.000	0.000
282	E	286	ILE	0	-0.030	-0.008	31.346	-0.224	-0.224	0.000	0.000	0.000	0.000
283	E	287	GLU	-1	-0.832	-0.904	33.540	-8.094	-8.094	0.000	0.000	0.000	0.000
284	E	288	GLU	-1	-1.001	-1.007	36.067	-7.935	-7.935	0.000	0.000	0.000	0.000
285	E	289	VAL	0	-0.044	-0.023	30.653	-0.064	-0.064	0.000	0.000	0.000	0.000
286	E	290	MET	0	-0.022	-0.005	30.849	-0.227	-0.227	0.000	0.000	0.000	0.000
287	E	291	LYS	1	0.834	0.919	32.545	7.866	7.866	0.000	0.000	0.000	0.000
288	E	292	LYS	1	0.864	0.961	29.914	10.006	10.006	0.000	0.000	0.000	0.000
289	E	293	TYR	0	-0.056	-0.067	27.330	-0.146	-0.146	0.000	0.000	0.000	0.000
290	E	294	LYS	1	0.962	0.985	27.778	10.774	10.774	0.000	0.000	0.000	0.000
291	E	295	ILE	0	0.017	0.009	27.492	-0.429	-0.429	0.000	0.000	0.000	0.000
292	E	296	LYS	1	0.792	0.904	23.805	12.673	12.673	0.000	0.000	0.000	0.000
293	E	297	GLY	0	0.084	0.041	27.366	-0.033	-0.033	0.000	0.000	0.000	0.000
294	E	298	PHE	-1	-0.910	-0.955	26.731	-11.444	-11.444	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:5:ILE)