FMO DATABASE

FMODB ID: LV8Y9

Calculation Name: 5NX5-B-Xray547

Preferred Name:

Target Type:

Ligand Name: (2z)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate | phosphate ion

Ligand 3-letter code: 0FV | PO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5NX5

Chain ID: B

ChEMBL ID:

UniProt ID: D5SL78

Base Structure: X-ray

Registration Date: 2025-10-05

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	305
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4526457.368676
FMO2-HF: Nuclear repulsion	4406636.823217
FMO2-HF: Total energy	-119820.54546
FMO2-MP2: Total energy	-120167.837089

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:4:PHE)

Summations of interaction energy for fragment #1(A:4:PHE)

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.
-52.092	-67.129	44.568	-8.764	-20.767	-0.003

Interaction energy analysis for fragmet #1(A:4:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.837 / q_NPA : 0.906

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	6	PHE	0	0.055	0.023	2.101	-0.252	-0.312	12.874	-3.183	-9.631	-0.012
217	A	220	LEU	0	-0.013	-0.016	2.213	-1.098	-1.466	3.282	-0.608	-2.306	-0.003
251	A	254	CYS	0	-0.051	-0.026	2.042	0.744	-14.498	28.378	-5.157	-7.980	0.014
252	A	255	ASP	-1	-0.886	-0.947	3.368	-23.701	-23.851	0.015	0.373	-0.238	-0.001
254	A	257	VAL	0	0.006	0.028	4.558	1.700	1.852	-0.001	-0.013	-0.138	0.000
255	A	258	GLN	0	0.023	0.005	4.334	-1.152	-1.061	-0.001	-0.008	-0.081	0.000
301	A	304	ARG	1	0.719	0.852	3.109	43.163	43.703	0.021	-0.168	-0.393	-0.001
4	A	7	ALA	0	-0.001	0.012	5.524	1.762	1.762	0.000	0.000	0.000	0.000
5	A	8	VAL	0	0.011	-0.002	8.674	2.578	2.578	0.000	0.000	0.000	0.000
6	A	9	PRO	0	-0.014	0.004	10.894	0.286	0.286	0.000	0.000	0.000	0.000
7	A	10	ALA	0	0.008	-0.008	14.462	1.522	1.522	0.000	0.000	0.000	0.000
8	A	11	PRO	0	-0.021	0.000	14.976	-1.510	-1.510	0.000	0.000	0.000	0.000
9	A	12	SER	0	-0.011	-0.032	12.020	0.169	0.169	0.000	0.000	0.000	0.000
10	A	13	ARG	1	0.822	0.913	14.663	15.210	15.210	0.000	0.000	0.000	0.000
11	A	14	VAL	0	0.039	0.027	16.978	-0.648	-0.648	0.000	0.000	0.000	0.000
12	A	15	SER	0	-0.019	-0.030	19.028	0.715	0.715	0.000	0.000	0.000	0.000
13	A	16	PRO	0	-0.008	-0.013	22.719	-0.161	-0.161	0.000	0.000	0.000	0.000
14	A	17	ASP	-1	-0.777	-0.868	24.885	-10.635	-10.635	0.000	0.000	0.000	0.000
15	A	18	LEU	0	-0.004	0.008	19.694	0.294	0.294	0.000	0.000	0.000	0.000
16	A	19	ALA	0	-0.032	-0.015	24.041	0.056	0.056	0.000	0.000	0.000	0.000
17	A	20	ARG	1	0.744	0.834	25.868	10.739	10.739	0.000	0.000	0.000	0.000
18	A	21	ALA	0	0.028	0.009	25.678	0.162	0.162	0.000	0.000	0.000	0.000
19	A	22	ARG	1	0.833	0.876	19.897	14.822	14.822	0.000	0.000	0.000	0.000
20	A	23	ALA	0	0.014	0.013	25.347	0.099	0.099	0.000	0.000	0.000	0.000
21	A	24	ARG	1	0.888	0.916	28.560	10.523	10.523	0.000	0.000	0.000	0.000
22	A	25	HIS	1	0.736	0.839	24.870	12.443	12.443	0.000	0.000	0.000	0.000
23	A	26	LEU	0	-0.004	-0.007	24.910	0.045	0.045	0.000	0.000	0.000	0.000
24	A	27	ASP	-1	-0.915	-0.943	28.568	-9.457	-9.457	0.000	0.000	0.000	0.000
25	A	28	TRP	0	-0.057	-0.048	28.489	0.039	0.039	0.000	0.000	0.000	0.000
26	A	29	VAL	0	0.024	0.003	27.156	0.227	0.227	0.000	0.000	0.000	0.000
27	A	30	HIS	0	-0.002	0.015	30.594	0.201	0.201	0.000	0.000	0.000	0.000
28	A	31	ALA	0	-0.038	-0.027	33.318	0.257	0.257	0.000	0.000	0.000	0.000
29	A	32	MET	0	-0.039	-0.009	32.964	0.270	0.270	0.000	0.000	0.000	0.000
30	A	33	ASP	-1	-0.859	-0.916	35.006	-8.618	-8.618	0.000	0.000	0.000	0.000
31	A	34	LEU	0	-0.015	0.000	29.788	-0.046	-0.046	0.000	0.000	0.000	0.000
32	A	35	VAL	0	-0.042	-0.016	27.623	-0.156	-0.156	0.000	0.000	0.000	0.000
33	A	36	ARG	1	0.800	0.881	30.559	8.893	8.893	0.000	0.000	0.000	0.000
34	A	37	GLY	0	-0.010	-0.002	31.816	0.216	0.216	0.000	0.000	0.000	0.000
35	A	38	GLU	-1	-0.730	-0.853	31.044	-10.228	-10.228	0.000	0.000	0.000	0.000
36	A	39	GLU	-1	-0.851	-0.890	26.530	-11.698	-11.698	0.000	0.000	0.000	0.000
37	A	40	ALA	0	-0.043	-0.026	26.684	-0.501	-0.501	0.000	0.000	0.000	0.000
38	A	41	ARG	1	0.836	0.887	26.222	10.342	10.342	0.000	0.000	0.000	0.000
39	A	42	ARG	1	0.766	0.832	25.633	10.476	10.476	0.000	0.000	0.000	0.000
40	A	43	ARG	1	0.817	0.867	21.359	13.326	13.326	0.000	0.000	0.000	0.000
41	A	44	TYR	-1	-0.786	-0.886	21.471	-13.817	-13.817	0.000	0.000	0.000	0.000
42	A	45	GLU	-1	-0.812	-0.868	22.042	-11.882	-11.882	0.000	0.000	0.000	0.000
43	A	46	PHE	0	-0.007	0.001	16.678	-0.373	-0.373	0.000	0.000	0.000	0.000
44	A	47	SER	0	-0.057	-0.045	17.946	-1.077	-1.077	0.000	0.000	0.000	0.000
45	A	48	CYS	0	0.009	-0.004	15.575	-1.124	-1.124	0.000	0.000	0.000	0.000
46	A	49	VAL	0	0.044	0.028	17.346	-0.476	-0.476	0.000	0.000	0.000	0.000
47	A	50	ALA	0	-0.036	-0.016	18.583	0.146	0.146	0.000	0.000	0.000	0.000
48	A	51	ASP	-1	-0.751	-0.850	17.163	-15.827	-15.827	0.000	0.000	0.000	0.000
49	A	52	ILE	0	0.006	0.013	15.460	0.014	0.014	0.000	0.000	0.000	0.000
50	A	53	GLY	0	0.002	0.003	17.656	-0.085	-0.085	0.000	0.000	0.000	0.000
51	A	54	ALA	0	0.016	-0.005	20.151	0.344	0.344	0.000	0.000	0.000	0.000
52	A	55	TYR	0	0.016	0.004	12.875	-0.151	-0.151	0.000	0.000	0.000	0.000
53	A	56	GLY	0	-0.017	0.006	17.217	-0.393	-0.393	0.000	0.000	0.000	0.000
54	A	57	TYR	0	-0.019	-0.030	18.252	0.307	0.307	0.000	0.000	0.000	0.000
55	A	58	PRO	0	0.010	0.017	19.197	0.833	0.833	0.000	0.000	0.000	0.000
56	A	59	HIS	0	-0.043	-0.046	21.471	0.631	0.631	0.000	0.000	0.000	0.000
57	A	60	ALA	0	0.042	0.048	24.868	0.547	0.547	0.000	0.000	0.000	0.000
58	A	61	THR	0	-0.003	-0.006	26.100	-0.299	-0.299	0.000	0.000	0.000	0.000
59	A	62	GLY	0	0.044	0.017	28.771	0.222	0.222	0.000	0.000	0.000	0.000
60	A	63	ALA	0	0.042	0.006	30.328	-0.277	-0.277	0.000	0.000	0.000	0.000
61	A	64	ASP	-1	-0.816	-0.888	29.499	-10.172	-10.172	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.035	-0.003	23.492	-0.394	-0.394	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.785	-0.885	26.333	-10.890	-10.890	0.000	0.000	0.000	0.000
64	A	67	LEU	0	-0.021	0.006	28.256	-0.122	-0.122	0.000	0.000	0.000	0.000
65	A	68	CYS	0	-0.079	-0.030	23.612	-0.265	-0.265	0.000	0.000	0.000	0.000
66	A	69	VAL	0	0.012	-0.007	22.700	-0.507	-0.507	0.000	0.000	0.000	0.000
67	A	70	ASP	-1	-0.768	-0.804	24.290	-10.972	-10.972	0.000	0.000	0.000	0.000
68	A	71	VAL	0	0.023	0.004	24.668	-0.025	-0.025	0.000	0.000	0.000	0.000
69	A	72	LEU	0	-0.001	0.003	18.876	-0.184	-0.184	0.000	0.000	0.000	0.000
70	A	73	GLY	0	0.051	0.029	22.380	-0.268	-0.268	0.000	0.000	0.000	0.000
71	A	74	TRP	0	-0.047	-0.028	23.729	-0.104	-0.104	0.000	0.000	0.000	0.000
72	A	75	THR	0	-0.050	-0.051	21.475	-0.089	-0.089	0.000	0.000	0.000	0.000
73	A	76	PHE	0	0.000	-0.004	16.201	-0.257	-0.257	0.000	0.000	0.000	0.000
74	A	77	LEU	0	0.013	0.007	22.042	0.205	0.205	0.000	0.000	0.000	0.000
75	A	78	PHE	0	-0.062	-0.026	24.756	0.531	0.531	0.000	0.000	0.000	0.000
76	A	79	ASP	-1	-0.869	-0.954	20.120	-14.734	-14.734	0.000	0.000	0.000	0.000
77	A	80	ASP	-1	-0.743	-0.831	23.103	-13.437	-13.437	0.000	0.000	0.000	0.000
78	A	81	GLN	0	-0.055	-0.033	24.903	0.466	0.466	0.000	0.000	0.000	0.000
79	A	82	PHE	0	0.004	0.005	24.409	0.410	0.410	0.000	0.000	0.000	0.000
80	A	83	ASP	-1	-0.904	-0.960	20.088	-14.955	-14.955	0.000	0.000	0.000	0.000
81	A	84	ALA	0	-0.039	-0.018	23.243	-0.109	-0.109	0.000	0.000	0.000	0.000
82	A	85	GLY	0	-0.001	0.009	25.543	0.252	0.252	0.000	0.000	0.000	0.000
83	A	86	ASP	-1	-0.805	-0.882	28.100	-8.941	-8.941	0.000	0.000	0.000	0.000
84	A	87	GLY	0	0.027	0.010	31.080	-0.096	-0.096	0.000	0.000	0.000	0.000
85	A	88	ARG	1	0.745	0.869	32.955	9.067	9.067	0.000	0.000	0.000	0.000
86	A	89	GLU	-1	-0.799	-0.902	28.779	-10.378	-10.378	0.000	0.000	0.000	0.000
87	A	90	ARG	1	0.901	0.935	32.027	7.959	7.959	0.000	0.000	0.000	0.000
88	A	91	ASP	-1	-0.826	-0.908	34.884	-8.183	-8.183	0.000	0.000	0.000	0.000
89	A	92	ALA	0	0.034	0.022	29.911	0.043	0.043	0.000	0.000	0.000	0.000
90	A	93	LEU	0	0.017	0.005	31.330	-0.067	-0.067	0.000	0.000	0.000	0.000
91	A	94	ALA	0	-0.036	-0.014	33.288	0.118	0.118	0.000	0.000	0.000	0.000
92	A	95	VAL	0	0.039	0.017	31.610	0.116	0.116	0.000	0.000	0.000	0.000
93	A	96	CYS	0	-0.051	-0.022	30.080	-0.138	-0.138	0.000	0.000	0.000	0.000
94	A	97	ALA	0	0.003	0.014	32.333	0.035	0.035	0.000	0.000	0.000	0.000
95	A	98	GLU	-1	-0.794	-0.879	35.874	-7.986	-7.986	0.000	0.000	0.000	0.000
96	A	99	LEU	0	0.013	0.001	30.623	0.083	0.083	0.000	0.000	0.000	0.000
97	A	100	THR	0	-0.024	-0.019	33.214	-0.077	-0.077	0.000	0.000	0.000	0.000
98	A	101	ASP	-1	-0.837	-0.916	34.708	-7.481	-7.481	0.000	0.000	0.000	0.000
99	A	102	LEU	0	-0.065	-0.021	35.621	0.168	0.168	0.000	0.000	0.000	0.000
100	A	103	LEU	0	-0.021	-0.015	31.573	0.095	0.095	0.000	0.000	0.000	0.000
101	A	104	TRP	0	-0.050	-0.035	34.667	0.124	0.124	0.000	0.000	0.000	0.000
102	A	105	LYS	1	0.803	0.887	38.299	7.521	7.521	0.000	0.000	0.000	0.000
103	A	106	GLY	0	-0.047	-0.004	39.425	0.155	0.155	0.000	0.000	0.000	0.000
104	A	107	THR	0	-0.074	-0.034	40.379	0.193	0.193	0.000	0.000	0.000	0.000
105	A	108	ALA	0	0.038	0.023	39.646	-0.216	-0.216	0.000	0.000	0.000	0.000
106	A	109	ALA	0	0.012	-0.005	38.215	0.080	0.080	0.000	0.000	0.000	0.000
107	A	110	THR	0	-0.028	-0.027	40.198	0.259	0.259	0.000	0.000	0.000	0.000
108	A	111	ALA	0	-0.008	-0.020	42.439	-0.114	-0.114	0.000	0.000	0.000	0.000
109	A	112	ALA	0	-0.025	-0.013	44.020	0.048	0.048	0.000	0.000	0.000	0.000
110	A	113	SER	0	-0.032	-0.014	38.616	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	114	PRO	0	0.027	0.026	35.875	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	115	PRO	0	0.074	0.026	34.656	-0.125	-0.125	0.000	0.000	0.000	0.000
113	A	116	ILE	0	0.022	0.011	28.444	-0.035	-0.035	0.000	0.000	0.000	0.000
114	A	117	VAL	0	-0.009	0.003	32.374	-0.220	-0.220	0.000	0.000	0.000	0.000
115	A	118	VAL	0	0.008	0.012	34.838	0.030	0.030	0.000	0.000	0.000	0.000
116	A	119	ALA	0	0.049	0.018	31.776	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	120	PHE	0	0.007	0.018	29.032	-0.117	-0.117	0.000	0.000	0.000	0.000
118	A	121	SER	0	0.036	0.009	32.393	0.078	0.078	0.000	0.000	0.000	0.000
119	A	122	ASP	-1	-0.834	-0.893	34.509	-9.098	-9.098	0.000	0.000	0.000	0.000
120	A	123	CYS	0	-0.047	-0.014	30.396	-0.161	-0.161	0.000	0.000	0.000	0.000
121	A	124	TRP	0	0.007	-0.005	31.560	-0.127	-0.127	0.000	0.000	0.000	0.000
122	A	125	GLU	-1	-0.833	-0.927	33.803	-8.110	-8.110	0.000	0.000	0.000	0.000
123	A	126	ARG	1	0.778	0.854	31.203	9.922	9.922	0.000	0.000	0.000	0.000
124	A	127	MET	0	-0.037	0.000	27.485	-0.090	-0.090	0.000	0.000	0.000	0.000
125	A	128	ARG	1	0.882	0.935	32.805	8.061	8.061	0.000	0.000	0.000	0.000
126	A	129	ALA	0	0.025	0.020	35.560	0.279	0.279	0.000	0.000	0.000	0.000
127	A	130	GLY	0	-0.028	-0.013	36.413	-0.218	-0.218	0.000	0.000	0.000	0.000
128	A	131	MET	0	-0.045	0.012	32.118	0.090	0.090	0.000	0.000	0.000	0.000
129	A	132	SER	0	-0.018	-0.048	36.451	0.257	0.257	0.000	0.000	0.000	0.000
130	A	133	ASP	-1	-0.857	-0.944	36.976	-7.710	-7.710	0.000	0.000	0.000	0.000
131	A	134	ALA	0	-0.101	-0.051	36.664	-0.050	-0.050	0.000	0.000	0.000	0.000
132	A	135	TRP	0	0.022	0.009	29.535	0.040	0.040	0.000	0.000	0.000	0.000
133	A	136	ARG	1	0.857	0.937	32.618	7.813	7.813	0.000	0.000	0.000	0.000
134	A	137	ARG	1	0.954	0.981	33.798	7.556	7.556	0.000	0.000	0.000	0.000
135	A	138	ARG	1	0.774	0.872	28.984	10.041	10.041	0.000	0.000	0.000	0.000
136	A	139	THR	0	0.035	0.002	28.600	-0.325	-0.325	0.000	0.000	0.000	0.000
137	A	140	VAL	0	0.000	0.003	29.649	-0.231	-0.231	0.000	0.000	0.000	0.000
138	A	141	HIS	0	-0.010	0.003	29.008	0.100	0.100	0.000	0.000	0.000	0.000
139	A	142	GLU	-1	-0.896	-0.973	25.177	-11.630	-11.630	0.000	0.000	0.000	0.000
140	A	143	TRP	0	0.010	-0.006	25.479	-0.467	-0.467	0.000	0.000	0.000	0.000
141	A	144	VAL	0	0.025	0.013	27.893	-0.159	-0.159	0.000	0.000	0.000	0.000
142	A	145	ASP	-1	-0.841	-0.892	24.976	-11.052	-11.052	0.000	0.000	0.000	0.000
143	A	146	TYR	0	0.006	0.000	22.127	-0.363	-0.363	0.000	0.000	0.000	0.000
144	A	147	LEU	0	-0.010	0.001	24.695	-0.198	-0.198	0.000	0.000	0.000	0.000
145	A	148	ALA	0	-0.001	-0.002	27.320	0.028	0.028	0.000	0.000	0.000	0.000
146	A	149	GLY	0	-0.012	-0.015	23.346	0.018	0.018	0.000	0.000	0.000	0.000
147	A	150	TRP	0	-0.041	-0.014	20.623	-0.221	-0.221	0.000	0.000	0.000	0.000
148	A	151	PRO	0	0.014	-0.005	25.736	0.014	0.014	0.000	0.000	0.000	0.000
149	A	152	THR	0	-0.047	0.000	23.738	0.229	0.229	0.000	0.000	0.000	0.000
150	A	153	LYS	1	0.910	0.962	19.216	14.411	14.411	0.000	0.000	0.000	0.000
151	A	154	LEU	0	-0.029	0.000	23.823	-0.080	-0.080	0.000	0.000	0.000	0.000
152	A	155	ALA	0	-0.008	-0.002	27.229	0.142	0.142	0.000	0.000	0.000	0.000
153	A	156	ASP	-1	-0.856	-0.955	23.292	-11.604	-11.604	0.000	0.000	0.000	0.000
154	A	157	ARG	1	0.754	0.860	23.115	11.740	11.740	0.000	0.000	0.000	0.000
155	A	158	ALA	0	-0.026	-0.015	25.779	0.119	0.119	0.000	0.000	0.000	0.000
156	A	159	HIS	0	-0.037	-0.010	26.650	0.362	0.362	0.000	0.000	0.000	0.000
157	A	160	GLY	0	0.009	0.009	25.618	0.152	0.152	0.000	0.000	0.000	0.000
158	A	161	ALA	0	-0.054	-0.020	25.037	-0.267	-0.267	0.000	0.000	0.000	0.000
159	A	162	VAL	0	-0.010	-0.003	18.887	-0.375	-0.375	0.000	0.000	0.000	0.000
160	A	163	LEU	0	0.022	0.028	18.906	0.293	0.293	0.000	0.000	0.000	0.000
161	A	164	ASP	-1	-0.798	-0.878	18.771	-13.245	-13.245	0.000	0.000	0.000	0.000
162	A	165	PRO	0	0.023	-0.021	13.976	-0.240	-0.240	0.000	0.000	0.000	0.000
163	A	166	ALA	0	-0.008	0.002	15.401	-0.478	-0.478	0.000	0.000	0.000	0.000
164	A	167	ALA	0	-0.060	-0.041	17.685	0.134	0.134	0.000	0.000	0.000	0.000
165	A	168	HIS	0	-0.004	-0.007	13.135	0.978	0.978	0.000	0.000	0.000	0.000
166	A	169	LEU	0	0.019	-0.001	11.705	-0.158	-0.158	0.000	0.000	0.000	0.000
167	A	170	ARG	1	0.905	0.959	15.672	12.234	12.234	0.000	0.000	0.000	0.000
168	A	171	ALA	0	0.044	0.030	19.310	0.271	0.271	0.000	0.000	0.000	0.000
169	A	172	ARG	1	0.801	0.876	11.879	19.892	19.892	0.000	0.000	0.000	0.000
170	A	173	HIS	0	-0.055	-0.053	14.735	0.292	0.292	0.000	0.000	0.000	0.000
171	A	174	ARG	1	0.769	0.883	17.849	11.291	11.291	0.000	0.000	0.000	0.000
172	A	175	THR	0	0.010	-0.011	18.805	-0.355	-0.355	0.000	0.000	0.000	0.000
173	A	176	ILE	0	-0.033	-0.006	13.374	-0.149	-0.149	0.000	0.000	0.000	0.000
174	A	177	CYS	0	-0.020	-0.010	17.260	-0.019	-0.019	0.000	0.000	0.000	0.000
175	A	178	CYS	0	0.002	0.008	16.165	-0.044	-0.044	0.000	0.000	0.000	0.000
176	A	179	ARG	1	0.867	0.913	18.881	12.894	12.894	0.000	0.000	0.000	0.000
177	A	180	PRO	0	0.046	0.017	22.005	0.165	0.165	0.000	0.000	0.000	0.000
178	A	181	LEU	0	0.031	0.027	19.684	0.333	0.333	0.000	0.000	0.000	0.000
179	A	182	PHE	0	0.024	0.009	16.896	0.031	0.031	0.000	0.000	0.000	0.000
180	A	183	ALA	0	-0.015	0.007	22.708	0.297	0.297	0.000	0.000	0.000	0.000
181	A	184	LEU	0	0.008	-0.012	24.680	0.429	0.429	0.000	0.000	0.000	0.000
182	A	185	ALA	0	0.024	0.012	23.220	0.174	0.174	0.000	0.000	0.000	0.000
183	A	186	GLU	-1	-0.798	-0.863	25.373	-10.370	-10.370	0.000	0.000	0.000	0.000
184	A	187	ARG	1	0.818	0.885	28.509	10.000	10.000	0.000	0.000	0.000	0.000
185	A	188	VAL	0	-0.027	-0.020	26.289	0.269	0.269	0.000	0.000	0.000	0.000
186	A	189	GLY	0	-0.033	0.001	28.786	-0.036	-0.036	0.000	0.000	0.000	0.000
187	A	190	GLY	0	-0.007	0.004	29.431	0.185	0.185	0.000	0.000	0.000	0.000
188	A	191	TYR	0	-0.056	-0.034	26.215	0.256	0.256	0.000	0.000	0.000	0.000
189	A	192	GLU	-1	-0.746	-0.846	31.631	-8.890	-8.890	0.000	0.000	0.000	0.000
190	A	193	VAL	0	-0.014	-0.008	27.600	0.168	0.168	0.000	0.000	0.000	0.000
191	A	194	PRO	0	-0.002	-0.001	31.047	0.168	0.168	0.000	0.000	0.000	0.000
192	A	195	ARG	1	0.927	0.945	32.882	8.335	8.335	0.000	0.000	0.000	0.000
193	A	196	ARG	1	0.853	0.911	32.724	7.874	7.874	0.000	0.000	0.000	0.000
194	A	197	ALA	0	0.063	0.040	29.874	-0.062	-0.062	0.000	0.000	0.000	0.000
195	A	198	TRP	0	0.002	0.018	26.569	-0.063	-0.063	0.000	0.000	0.000	0.000
196	A	199	HIS	0	0.057	0.019	27.827	-0.118	-0.118	0.000	0.000	0.000	0.000
197	A	200	SER	0	-0.007	-0.002	28.292	-0.016	-0.016	0.000	0.000	0.000	0.000
198	A	201	SER	0	0.047	0.004	25.736	-0.208	-0.208	0.000	0.000	0.000	0.000
199	A	202	ARG	1	0.846	0.944	23.282	10.883	10.883	0.000	0.000	0.000	0.000
200	A	203	LEU	0	0.052	0.018	23.040	-0.447	-0.447	0.000	0.000	0.000	0.000
201	A	204	ASP	-1	-0.777	-0.846	22.659	-12.245	-12.245	0.000	0.000	0.000	0.000
202	A	205	GLY	0	0.042	0.025	20.427	-0.459	-0.459	0.000	0.000	0.000	0.000
203	A	206	MET	0	-0.028	0.014	18.475	-0.478	-0.478	0.000	0.000	0.000	0.000
204	A	207	ARG	1	0.845	0.926	17.948	10.783	10.783	0.000	0.000	0.000	0.000
205	A	208	PHE	0	-0.007	0.009	16.219	-0.588	-0.588	0.000	0.000	0.000	0.000
206	A	209	THR	0	0.010	-0.027	14.232	-0.759	-0.759	0.000	0.000	0.000	0.000
207	A	210	THR	0	-0.007	-0.018	12.953	-1.417	-1.417	0.000	0.000	0.000	0.000
208	A	211	SER	0	-0.025	-0.025	13.145	-0.989	-0.989	0.000	0.000	0.000	0.000
209	A	212	ASP	-1	-0.829	-0.902	11.216	-18.148	-18.148	0.000	0.000	0.000	0.000
210	A	213	ALA	0	-0.035	-0.012	8.615	-1.633	-1.633	0.000	0.000	0.000	0.000
211	A	214	VAL	0	0.011	-0.006	8.301	-2.453	-2.453	0.000	0.000	0.000	0.000
212	A	215	ILE	0	-0.007	0.007	10.152	-1.253	-1.253	0.000	0.000	0.000	0.000
213	A	216	GLY	0	0.033	0.008	6.983	-0.864	-0.864	0.000	0.000	0.000	0.000
214	A	217	MET	0	-0.052	-0.024	5.207	-3.927	-3.927	0.000	0.000	0.000	0.000
215	A	218	ASN	0	0.037	0.038	6.102	-1.068	-1.068	0.000	0.000	0.000	0.000
216	A	219	GLU	-1	-0.773	-0.840	7.558	-20.415	-20.415	0.000	0.000	0.000	0.000
218	A	221	HIS	0	0.008	0.033	5.117	2.246	2.246	0.000	0.000	0.000	0.000
219	A	222	SER	0	0.001	0.000	7.160	1.580	1.580	0.000	0.000	0.000	0.000
220	A	223	PHE	0	0.018	0.001	8.039	2.243	2.243	0.000	0.000	0.000	0.000
221	A	224	GLU	-1	-0.821	-0.880	9.945	-21.814	-21.814	0.000	0.000	0.000	0.000
222	A	225	LYS	1	0.942	0.977	11.761	19.874	19.874	0.000	0.000	0.000	0.000
223	A	226	ASP	-1	-0.840	-0.937	12.943	-18.803	-18.803	0.000	0.000	0.000	0.000
224	A	227	ARG	1	0.805	0.883	12.199	23.057	23.057	0.000	0.000	0.000	0.000
225	A	228	ALA	0	-0.038	-0.012	15.528	1.141	1.141	0.000	0.000	0.000	0.000
226	A	229	GLN	0	-0.004	-0.006	17.574	1.061	1.061	0.000	0.000	0.000	0.000
227	A	230	GLY	0	0.016	0.030	18.806	0.715	0.715	0.000	0.000	0.000	0.000
228	A	231	HIS	1	0.789	0.887	16.849	15.944	15.944	0.000	0.000	0.000	0.000
229	A	232	ALA	0	0.047	0.025	16.964	-0.387	-0.387	0.000	0.000	0.000	0.000
230	A	233	ASN	0	-0.008	-0.031	9.896	-0.854	-0.854	0.000	0.000	0.000	0.000
231	A	234	LEU	0	0.007	0.008	9.176	0.691	0.691	0.000	0.000	0.000	0.000
232	A	235	VAL	0	0.021	0.005	8.009	0.686	0.686	0.000	0.000	0.000	0.000
233	A	236	LEU	0	0.004	0.000	10.795	0.820	0.820	0.000	0.000	0.000	0.000
234	A	237	SER	0	-0.008	-0.020	14.537	0.675	0.675	0.000	0.000	0.000	0.000
235	A	238	LEU	0	-0.055	-0.032	10.272	0.893	0.893	0.000	0.000	0.000	0.000
236	A	239	VAL	0	-0.036	-0.009	13.476	0.456	0.456	0.000	0.000	0.000	0.000
237	A	240	HIS	0	-0.052	-0.021	15.743	0.511	0.511	0.000	0.000	0.000	0.000
238	A	241	HIS	0	-0.026	-0.030	18.216	0.678	0.678	0.000	0.000	0.000	0.000
239	A	242	GLY	0	-0.050	-0.021	16.561	0.409	0.409	0.000	0.000	0.000	0.000
240	A	243	GLY	0	-0.008	0.003	17.635	0.147	0.147	0.000	0.000	0.000	0.000
241	A	244	LEU	0	-0.056	-0.010	12.958	0.006	0.006	0.000	0.000	0.000	0.000
242	A	245	THR	0	0.000	-0.034	14.928	-0.378	-0.378	0.000	0.000	0.000	0.000
243	A	246	GLY	0	0.036	0.007	12.583	-0.680	-0.680	0.000	0.000	0.000	0.000
244	A	247	PRO	0	0.034	0.000	9.965	-1.490	-1.490	0.000	0.000	0.000	0.000
245	A	248	GLU	-1	-0.821	-0.859	9.228	-18.318	-18.318	0.000	0.000	0.000	0.000
246	A	249	ALA	0	-0.023	-0.004	9.934	-0.476	-0.476	0.000	0.000	0.000	0.000
247	A	250	VAL	0	0.020	0.000	5.035	-0.845	-0.845	0.000	0.000	0.000	0.000
248	A	251	THR	0	-0.013	-0.024	5.229	-2.482	-2.482	0.000	0.000	0.000	0.000
249	A	252	ARG	1	0.958	0.987	6.159	17.257	17.257	0.000	0.000	0.000	0.000
250	A	253	VAL	0	0.008	0.006	4.857	1.091	1.091	0.000	0.000	0.000	0.000
253	A	256	LEU	0	-0.025	0.000	6.364	1.080	1.080	0.000	0.000	0.000	0.000
256	A	259	GLY	0	0.042	0.026	6.669	1.865	1.865	0.000	0.000	0.000	0.000
257	A	260	SER	0	-0.061	-0.052	9.354	2.043	2.043	0.000	0.000	0.000	0.000
258	A	261	ILE	0	0.009	0.006	7.266	1.635	1.635	0.000	0.000	0.000	0.000
259	A	262	GLU	-1	-0.897	-0.961	9.811	-18.881	-18.881	0.000	0.000	0.000	0.000
260	A	263	SER	0	-0.062	-0.033	12.685	1.562	1.562	0.000	0.000	0.000	0.000
261	A	264	PHE	0	0.009	0.014	14.177	1.028	1.028	0.000	0.000	0.000	0.000
262	A	265	LEU	0	0.011	0.005	13.388	0.983	0.983	0.000	0.000	0.000	0.000
263	A	266	ARG	1	0.932	0.972	14.247	16.295	16.295	0.000	0.000	0.000	0.000
264	A	267	LEU	0	-0.057	-0.007	18.177	0.899	0.899	0.000	0.000	0.000	0.000
265	A	268	ARG	1	0.886	0.905	19.529	14.319	14.319	0.000	0.000	0.000	0.000
266	A	269	SER	0	-0.063	-0.037	20.982	0.669	0.669	0.000	0.000	0.000	0.000
267	A	270	GLY	0	0.011	0.004	22.905	0.446	0.446	0.000	0.000	0.000	0.000
268	A	271	LEU	0	-0.013	-0.007	23.342	0.438	0.438	0.000	0.000	0.000	0.000
269	A	272	PRO	0	0.021	-0.001	26.485	0.372	0.372	0.000	0.000	0.000	0.000
270	A	273	GLU	-1	-0.850	-0.903	29.032	-8.365	-8.365	0.000	0.000	0.000	0.000
271	A	274	LEU	0	-0.030	-0.015	27.322	0.255	0.255	0.000	0.000	0.000	0.000
272	A	275	GLY	0	0.035	0.010	30.426	0.226	0.226	0.000	0.000	0.000	0.000
273	A	276	ARG	1	0.845	0.913	31.691	9.125	9.125	0.000	0.000	0.000	0.000
274	A	277	ALA	0	0.013	0.010	33.355	0.230	0.230	0.000	0.000	0.000	0.000
275	A	278	LEU	0	-0.028	-0.010	31.993	0.181	0.181	0.000	0.000	0.000	0.000
276	A	279	GLY	0	0.058	0.047	35.704	0.122	0.122	0.000	0.000	0.000	0.000
277	A	280	VAL	0	-0.126	-0.062	32.565	0.099	0.099	0.000	0.000	0.000	0.000
278	A	281	GLU	-1	-0.790	-0.882	33.578	-9.343	-9.343	0.000	0.000	0.000	0.000
279	A	282	GLY	0	0.054	0.015	30.801	-0.190	-0.190	0.000	0.000	0.000	0.000
280	A	283	ALA	0	0.020	0.008	29.436	-0.409	-0.409	0.000	0.000	0.000	0.000
281	A	284	VAL	0	-0.041	-0.032	29.346	-0.392	-0.392	0.000	0.000	0.000	0.000
282	A	285	LEU	0	-0.032	-0.016	27.382	-0.312	-0.312	0.000	0.000	0.000	0.000
283	A	286	ASP	-1	-0.830	-0.913	24.916	-12.069	-12.069	0.000	0.000	0.000	0.000
284	A	287	ARG	1	0.952	0.986	24.313	10.122	10.122	0.000	0.000	0.000	0.000
285	A	288	TYR	0	0.032	0.021	24.062	-0.429	-0.429	0.000	0.000	0.000	0.000
286	A	289	ALA	0	0.019	0.005	21.058	-0.590	-0.590	0.000	0.000	0.000	0.000
287	A	290	ASP	-1	-0.824	-0.895	19.854	-14.473	-14.473	0.000	0.000	0.000	0.000
288	A	291	ALA	0	-0.035	-0.010	20.418	-0.746	-0.746	0.000	0.000	0.000	0.000
289	A	292	LEU	0	-0.022	-0.006	18.324	-0.579	-0.579	0.000	0.000	0.000	0.000
290	A	293	SER	0	-0.012	-0.022	15.930	-1.145	-1.145	0.000	0.000	0.000	0.000
291	A	294	ALA	0	-0.028	-0.017	15.845	-1.371	-1.371	0.000	0.000	0.000	0.000
292	A	295	PHE	0	0.023	0.020	15.982	-1.000	-1.000	0.000	0.000	0.000	0.000
293	A	296	CYS	0	-0.018	-0.006	11.760	-1.712	-1.712	0.000	0.000	0.000	0.000
294	A	297	ARG	1	0.830	0.906	10.014	25.008	25.008	0.000	0.000	0.000	0.000
295	A	298	GLY	0	0.048	0.019	12.256	-1.664	-1.664	0.000	0.000	0.000	0.000
296	A	299	TYR	0	-0.018	-0.035	8.926	0.251	0.251	0.000	0.000	0.000	0.000
297	A	300	HIS	0	-0.013	-0.020	6.695	-6.601	-6.601	0.000	0.000	0.000	0.000
298	A	301	ASP	-1	-0.779	-0.872	7.649	-35.449	-35.449	0.000	0.000	0.000	0.000
299	A	302	TRP	0	-0.052	-0.014	9.763	-1.031	-1.031	0.000	0.000	0.000	0.000
300	A	303	GLY	0	0.009	0.001	9.002	0.120	0.120	0.000	0.000	0.000	0.000
302	A	305	GLY	-1	-0.827	-0.888	6.110	-29.956	-29.956	0.000	0.000	0.000	0.000
303	A	307	SER	1	0.783	0.869	11.073	25.132	25.132	0.000	0.000	0.000	0.000
304	A	308	ARG	1	0.930	0.972	12.804	18.667	18.667	0.000	0.000	0.000	0.000
305	A	309	TYR	-1	-0.898	-0.938	9.404	-25.111	-25.111	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:PHE)