FMO DATABASE

FMODB ID: 4Q44N

Calculation Name: 2H6F-A-Xray547

Preferred Name: Protein farnesyltransferase/geranylgeranyltransferase type I alpha subunit

Target Type: SINGLE PROTEIN

Ligand Name: farnesyl | beta-d-fructofuranose | alpha-d-glucopyranose | acetic acid | zinc ion

Ligand 3-letter code: FAR | FRU | GLC | ACY | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2H6F

Chain ID: A

ChEMBL ID: CHEMBL271

UniProt ID: P49354

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	315
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4657082.143742
FMO2-HF: Nuclear repulsion	4525842.686359
FMO2-HF: Total energy	-131239.457382
FMO2-MP2: Total energy	-131629.316814

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:55:PHE)

Summations of interaction energy for fragment #1(A:55: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.
-104.082	-101.256	4.687	-2.655	-4.858	0.012

Interaction energy analysis for fragmet #1(A:55:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.830 / q_NPA : 0.891

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	57	SER	0	0.011	0.009	3.196	-11.643	-9.491	0.015	-1.196	-0.971	-0.008
64	A	118	LYS	1	0.813	0.893	2.454	39.249	39.820	4.673	-1.455	-3.790	0.020
67	A	121	ARG	1	0.955	0.990	4.402	46.950	47.053	-0.001	-0.004	-0.097	0.000
4	A	58	LEU	0	0.023	-0.004	5.809	2.992	2.992	0.000	0.000	0.000	0.000
5	A	59	ASP	-1	-0.860	-0.929	9.050	-21.500	-21.500	0.000	0.000	0.000	0.000
6	A	60	SER	0	-0.065	-0.017	7.426	-0.939	-0.939	0.000	0.000	0.000	0.000
7	A	61	PRO	0	0.016	-0.006	9.483	0.267	0.267	0.000	0.000	0.000	0.000
8	A	62	SER	0	-0.030	-0.015	6.782	1.014	1.014	0.000	0.000	0.000	0.000
9	A	63	TYR	0	-0.013	-0.003	7.114	-2.396	-2.396	0.000	0.000	0.000	0.000
10	A	64	VAL	0	-0.002	0.011	7.841	3.156	3.156	0.000	0.000	0.000	0.000
11	A	65	LEU	0	-0.013	0.000	9.048	-2.613	-2.613	0.000	0.000	0.000	0.000
12	A	66	TYR	0	-0.051	-0.077	6.652	-1.014	-1.014	0.000	0.000	0.000	0.000
13	A	67	ARG	1	0.835	0.876	11.378	17.668	17.668	0.000	0.000	0.000	0.000
14	A	68	ASP	-1	-0.927	-0.955	13.144	-17.659	-17.659	0.000	0.000	0.000	0.000
15	A	69	ARG	1	0.753	0.897	5.784	36.855	36.855	0.000	0.000	0.000	0.000
16	A	70	ALA	0	0.032	0.013	10.266	1.066	1.066	0.000	0.000	0.000	0.000
17	A	71	GLU	-1	-0.936	-0.981	5.953	-31.105	-31.105	0.000	0.000	0.000	0.000
18	A	72	TRP	0	-0.008	-0.021	7.143	0.130	0.130	0.000	0.000	0.000	0.000
19	A	73	ALA	0	0.020	0.018	11.853	0.937	0.937	0.000	0.000	0.000	0.000
20	A	74	ASP	-1	-0.861	-0.881	13.679	-17.478	-17.478	0.000	0.000	0.000	0.000
21	A	75	ILE	0	-0.084	-0.037	14.058	0.608	0.608	0.000	0.000	0.000	0.000
22	A	76	ASP	-1	-0.886	-0.936	16.707	-14.247	-14.247	0.000	0.000	0.000	0.000
23	A	77	PRO	0	-0.032	-0.015	17.674	-0.287	-0.287	0.000	0.000	0.000	0.000
24	A	78	VAL	0	-0.009	-0.016	18.901	0.894	0.894	0.000	0.000	0.000	0.000
25	A	79	PRO	0	0.017	0.000	21.332	-0.348	-0.348	0.000	0.000	0.000	0.000
26	A	80	GLN	0	-0.004	0.017	23.088	-0.068	-0.068	0.000	0.000	0.000	0.000
27	A	81	ASN	0	-0.015	-0.014	24.508	0.387	0.387	0.000	0.000	0.000	0.000
28	A	82	ASP	-1	-0.844	-0.924	27.791	-11.381	-11.381	0.000	0.000	0.000	0.000
29	A	83	GLY	0	-0.005	0.000	30.122	0.343	0.343	0.000	0.000	0.000	0.000
30	A	84	PRO	0	-0.038	-0.030	33.152	-0.120	-0.120	0.000	0.000	0.000	0.000
31	A	85	ASN	0	-0.034	-0.022	35.708	0.109	0.109	0.000	0.000	0.000	0.000
32	A	86	PRO	0	0.010	0.021	31.443	0.075	0.075	0.000	0.000	0.000	0.000
33	A	87	VAL	0	0.014	0.002	33.090	0.232	0.232	0.000	0.000	0.000	0.000
34	A	88	VAL	0	-0.045	-0.035	30.611	-0.229	-0.229	0.000	0.000	0.000	0.000
35	A	89	GLN	0	-0.010	0.010	28.168	-0.130	-0.130	0.000	0.000	0.000	0.000
36	A	90	ILE	0	0.018	0.015	23.379	0.090	0.090	0.000	0.000	0.000	0.000
37	A	91	ILE	0	0.005	0.005	25.421	-0.240	-0.240	0.000	0.000	0.000	0.000
38	A	92	TYR	0	-0.044	-0.032	20.252	-0.439	-0.439	0.000	0.000	0.000	0.000
39	A	93	SER	0	0.054	0.018	17.976	0.129	0.129	0.000	0.000	0.000	0.000
40	A	94	ASP	-1	-0.809	-0.885	18.418	-16.955	-16.955	0.000	0.000	0.000	0.000
41	A	95	LYS	1	0.897	0.942	12.148	23.734	23.734	0.000	0.000	0.000	0.000
42	A	96	PHE	0	0.007	0.005	13.999	-1.122	-1.122	0.000	0.000	0.000	0.000
43	A	97	ARG	1	0.895	0.941	16.153	14.018	14.018	0.000	0.000	0.000	0.000
44	A	98	ASP	-1	-0.761	-0.874	12.857	-22.802	-22.802	0.000	0.000	0.000	0.000
45	A	99	VAL	0	0.058	0.035	10.639	0.090	0.090	0.000	0.000	0.000	0.000
46	A	100	TYR	0	-0.034	-0.038	13.153	0.530	0.530	0.000	0.000	0.000	0.000
47	A	101	ASP	-1	-0.827	-0.896	16.269	-14.529	-14.529	0.000	0.000	0.000	0.000
48	A	102	TYR	0	0.037	0.021	13.408	0.366	0.366	0.000	0.000	0.000	0.000
49	A	103	PHE	0	-0.030	-0.015	14.137	0.169	0.169	0.000	0.000	0.000	0.000
50	A	104	ARG	1	0.836	0.898	15.488	15.658	15.658	0.000	0.000	0.000	0.000
51	A	105	ALA	0	0.020	0.028	16.796	0.620	0.620	0.000	0.000	0.000	0.000
52	A	106	VAL	0	-0.015	-0.017	13.408	0.388	0.388	0.000	0.000	0.000	0.000
53	A	107	LEU	0	-0.033	-0.003	16.866	0.621	0.621	0.000	0.000	0.000	0.000
54	A	108	GLN	0	-0.019	-0.015	19.454	0.803	0.803	0.000	0.000	0.000	0.000
55	A	109	ARG	1	0.855	0.914	16.644	16.205	16.205	0.000	0.000	0.000	0.000
56	A	110	ASP	-1	-0.788	-0.847	20.091	-14.311	-14.311	0.000	0.000	0.000	0.000
57	A	111	GLU	-1	-0.747	-0.816	13.063	-19.704	-19.704	0.000	0.000	0.000	0.000
58	A	112	ARG	1	0.760	0.836	15.061	13.503	13.503	0.000	0.000	0.000	0.000
59	A	113	SER	0	0.013	-0.028	10.984	-0.606	-0.606	0.000	0.000	0.000	0.000
60	A	114	GLU	-1	-0.755	-0.867	6.203	-34.458	-34.458	0.000	0.000	0.000	0.000
61	A	115	ARG	1	0.695	0.788	6.972	17.343	17.343	0.000	0.000	0.000	0.000
62	A	116	ALA	0	0.084	0.044	7.931	-2.106	-2.106	0.000	0.000	0.000	0.000
63	A	117	PHE	0	-0.009	-0.012	8.054	-0.939	-0.939	0.000	0.000	0.000	0.000
65	A	119	LEU	0	0.036	0.037	6.510	-2.056	-2.056	0.000	0.000	0.000	0.000
66	A	120	THR	0	-0.029	-0.025	8.630	1.155	1.155	0.000	0.000	0.000	0.000
68	A	122	ASP	-1	-0.755	-0.860	5.769	-44.920	-44.920	0.000	0.000	0.000	0.000
69	A	123	ALA	0	0.027	0.003	8.476	2.778	2.778	0.000	0.000	0.000	0.000
70	A	124	ILE	0	-0.080	-0.027	11.092	2.393	2.393	0.000	0.000	0.000	0.000
71	A	125	GLU	-1	-0.815	-0.915	8.535	-33.118	-33.118	0.000	0.000	0.000	0.000
72	A	126	LEU	0	-0.058	-0.007	11.654	1.975	1.975	0.000	0.000	0.000	0.000
73	A	127	ASN	0	-0.011	-0.025	14.185	1.857	1.857	0.000	0.000	0.000	0.000
74	A	128	ALA	0	0.091	0.066	15.265	0.293	0.293	0.000	0.000	0.000	0.000
75	A	129	ALA	0	0.000	0.022	16.486	0.525	0.525	0.000	0.000	0.000	0.000
76	A	130	ASN	0	0.003	0.002	17.494	1.399	1.399	0.000	0.000	0.000	0.000
77	A	131	TYR	0	0.037	-0.001	18.336	-0.870	-0.870	0.000	0.000	0.000	0.000
78	A	132	THR	0	-0.006	0.003	19.964	0.171	0.171	0.000	0.000	0.000	0.000
79	A	133	VAL	0	0.002	0.014	13.568	-0.137	-0.137	0.000	0.000	0.000	0.000
80	A	134	TRP	0	0.015	-0.017	13.561	-0.968	-0.968	0.000	0.000	0.000	0.000
81	A	135	HIS	0	-0.061	-0.015	17.142	-0.398	-0.398	0.000	0.000	0.000	0.000
82	A	136	PHE	0	0.065	0.021	15.353	-0.155	-0.155	0.000	0.000	0.000	0.000
83	A	137	ARG	1	0.808	0.877	8.702	28.771	28.771	0.000	0.000	0.000	0.000
84	A	138	ARG	1	0.923	0.951	14.915	15.420	15.420	0.000	0.000	0.000	0.000
85	A	139	VAL	0	-0.008	-0.001	17.714	0.382	0.382	0.000	0.000	0.000	0.000
86	A	140	LEU	0	-0.017	0.016	12.786	0.209	0.209	0.000	0.000	0.000	0.000
87	A	141	LEU	0	-0.034	-0.016	12.972	-0.051	-0.051	0.000	0.000	0.000	0.000
88	A	142	LYS	1	0.962	0.988	15.325	13.144	13.144	0.000	0.000	0.000	0.000
89	A	143	SER	0	-0.052	-0.041	16.724	0.813	0.813	0.000	0.000	0.000	0.000
90	A	144	LEU	0	-0.054	-0.024	10.994	0.217	0.217	0.000	0.000	0.000	0.000
91	A	145	GLN	0	-0.063	-0.023	13.507	-0.203	-0.203	0.000	0.000	0.000	0.000
92	A	146	LYS	1	0.848	0.921	8.103	28.057	28.057	0.000	0.000	0.000	0.000
93	A	147	ASP	-1	-0.819	-0.905	12.572	-18.080	-18.080	0.000	0.000	0.000	0.000
94	A	148	LEU	0	0.033	-0.002	13.913	-1.162	-1.162	0.000	0.000	0.000	0.000
95	A	149	HIS	1	0.894	0.952	16.277	15.960	15.960	0.000	0.000	0.000	0.000
96	A	150	GLU	-1	-0.862	-0.919	9.673	-28.102	-28.102	0.000	0.000	0.000	0.000
97	A	151	GLU	-1	-0.763	-0.852	11.385	-27.379	-27.379	0.000	0.000	0.000	0.000
98	A	152	MET	0	-0.014	-0.002	13.065	-0.065	-0.065	0.000	0.000	0.000	0.000
99	A	153	ASN	0	-0.015	0.010	12.081	1.589	1.589	0.000	0.000	0.000	0.000
100	A	154	TYR	0	-0.058	-0.028	8.701	-1.817	-1.817	0.000	0.000	0.000	0.000
101	A	155	ILE	0	-0.024	-0.018	11.132	0.238	0.238	0.000	0.000	0.000	0.000
102	A	156	THR	0	0.003	-0.006	14.451	1.505	1.505	0.000	0.000	0.000	0.000
103	A	157	ALA	0	-0.018	0.013	11.552	0.857	0.857	0.000	0.000	0.000	0.000
104	A	158	ILE	0	0.049	0.013	10.431	1.023	1.023	0.000	0.000	0.000	0.000
105	A	159	ILE	0	-0.052	-0.025	14.152	1.053	1.053	0.000	0.000	0.000	0.000
106	A	160	GLU	0	-0.033	-0.046	16.578	1.095	1.095	0.000	0.000	0.000	0.000
107	A	161	GLU	-1	-0.945	-0.958	12.387	-23.688	-23.688	0.000	0.000	0.000	0.000
108	A	162	GLN	0	-0.069	-0.041	16.769	0.122	0.122	0.000	0.000	0.000	0.000
109	A	163	PRO	0	0.075	0.039	19.150	0.400	0.400	0.000	0.000	0.000	0.000
110	A	164	LYS	1	0.861	0.942	21.874	11.805	11.805	0.000	0.000	0.000	0.000
111	A	165	ASN	0	-0.010	0.005	19.185	0.624	0.624	0.000	0.000	0.000	0.000
112	A	166	TYR	0	0.054	0.011	22.418	-0.026	-0.026	0.000	0.000	0.000	0.000
113	A	167	GLN	0	-0.020	-0.015	19.899	0.026	0.026	0.000	0.000	0.000	0.000
114	A	168	VAL	0	0.016	0.011	16.540	-0.308	-0.308	0.000	0.000	0.000	0.000
115	A	169	TRP	0	0.063	0.014	18.913	-0.265	-0.265	0.000	0.000	0.000	0.000
116	A	170	HIS	0	-0.007	0.000	21.928	0.205	0.205	0.000	0.000	0.000	0.000
117	A	171	HIS	0	-0.031	-0.021	14.563	1.237	1.237	0.000	0.000	0.000	0.000
118	A	172	ARG	1	0.862	0.902	18.278	15.461	15.461	0.000	0.000	0.000	0.000
119	A	173	ARG	1	0.864	0.928	20.048	11.269	11.269	0.000	0.000	0.000	0.000
120	A	174	VAL	0	-0.006	-0.004	21.434	0.236	0.236	0.000	0.000	0.000	0.000
121	A	175	LEU	0	-0.023	-0.006	16.295	0.089	0.089	0.000	0.000	0.000	0.000
122	A	176	VAL	0	0.033	0.020	20.592	0.218	0.218	0.000	0.000	0.000	0.000
123	A	177	GLU	-1	-0.897	-0.943	23.617	-11.034	-11.034	0.000	0.000	0.000	0.000
124	A	178	TRP	0	-0.109	-0.069	18.287	0.090	0.090	0.000	0.000	0.000	0.000
125	A	179	LEU	0	-0.035	-0.015	19.486	0.194	0.194	0.000	0.000	0.000	0.000
126	A	180	ARG	1	0.764	0.875	23.640	10.817	10.817	0.000	0.000	0.000	0.000
127	A	181	ASP	-1	-0.802	-0.874	23.150	-12.873	-12.873	0.000	0.000	0.000	0.000
128	A	182	PRO	0	0.016	0.003	24.476	-0.468	-0.468	0.000	0.000	0.000	0.000
129	A	183	SER	0	-0.076	-0.063	24.667	-0.055	-0.055	0.000	0.000	0.000	0.000
130	A	184	GLN	0	0.045	0.017	18.904	-0.140	-0.140	0.000	0.000	0.000	0.000
131	A	185	GLU	-1	-0.784	-0.857	22.614	-13.929	-13.929	0.000	0.000	0.000	0.000
132	A	186	LEU	0	0.009	-0.005	25.212	0.003	0.003	0.000	0.000	0.000	0.000
133	A	187	GLU	-1	-0.916	-0.936	24.240	-12.290	-12.290	0.000	0.000	0.000	0.000
134	A	188	PHE	0	0.044	0.009	19.170	-0.031	-0.031	0.000	0.000	0.000	0.000
135	A	189	ILE	0	-0.020	-0.028	23.362	-0.044	-0.044	0.000	0.000	0.000	0.000
136	A	190	ALA	0	-0.014	-0.001	25.718	0.234	0.234	0.000	0.000	0.000	0.000
137	A	191	ASP	-1	-0.835	-0.887	22.245	-13.491	-13.491	0.000	0.000	0.000	0.000
138	A	192	ILE	0	-0.018	-0.004	20.646	0.021	0.021	0.000	0.000	0.000	0.000
139	A	193	LEU	0	-0.069	-0.034	24.693	0.275	0.275	0.000	0.000	0.000	0.000
140	A	194	ASN	0	-0.033	-0.011	26.777	0.720	0.720	0.000	0.000	0.000	0.000
141	A	195	GLN	0	-0.079	-0.034	21.959	-0.116	-0.116	0.000	0.000	0.000	0.000
142	A	196	ASP	-1	-0.860	-0.946	27.098	-10.431	-10.431	0.000	0.000	0.000	0.000
143	A	197	ALA	0	0.078	0.044	28.942	-0.027	-0.027	0.000	0.000	0.000	0.000
144	A	198	LYS	1	0.799	0.905	31.632	8.818	8.818	0.000	0.000	0.000	0.000
145	A	199	ASN	0	-0.025	-0.004	25.188	0.232	0.232	0.000	0.000	0.000	0.000
146	A	200	TYR	0	0.041	0.015	29.588	0.089	0.089	0.000	0.000	0.000	0.000
147	A	201	HIS	0	-0.003	-0.002	25.859	0.144	0.144	0.000	0.000	0.000	0.000
148	A	202	ALA	0	0.018	0.021	26.274	-0.056	-0.056	0.000	0.000	0.000	0.000
149	A	203	TRP	0	0.013	-0.012	27.358	0.098	0.098	0.000	0.000	0.000	0.000
150	A	204	GLN	0	-0.004	0.000	29.906	0.150	0.150	0.000	0.000	0.000	0.000
151	A	205	HIS	0	-0.052	-0.043	24.162	0.341	0.341	0.000	0.000	0.000	0.000
152	A	206	ARG	1	0.824	0.876	28.264	10.262	10.262	0.000	0.000	0.000	0.000
153	A	207	GLN	0	-0.051	-0.027	30.172	0.152	0.152	0.000	0.000	0.000	0.000
154	A	208	TRP	0	-0.021	-0.007	26.149	0.034	0.034	0.000	0.000	0.000	0.000
155	A	209	VAL	0	0.033	0.007	27.105	0.166	0.166	0.000	0.000	0.000	0.000
156	A	210	ILE	0	-0.004	-0.002	30.313	0.130	0.130	0.000	0.000	0.000	0.000
157	A	211	GLN	0	-0.033	-0.015	33.685	0.107	0.107	0.000	0.000	0.000	0.000
158	A	212	GLU	-1	-0.896	-0.920	30.780	-9.522	-9.522	0.000	0.000	0.000	0.000
159	A	213	PHE	0	-0.065	-0.047	28.118	0.118	0.118	0.000	0.000	0.000	0.000
160	A	214	LYS	1	0.896	0.955	33.236	8.448	8.448	0.000	0.000	0.000	0.000
161	A	215	LEU	0	0.004	0.018	30.785	0.133	0.133	0.000	0.000	0.000	0.000
162	A	216	TRP	0	0.054	0.005	35.158	-0.104	-0.104	0.000	0.000	0.000	0.000
163	A	217	ASP	-1	-0.927	-0.951	38.161	-8.017	-8.017	0.000	0.000	0.000	0.000
164	A	218	ASN	0	-0.037	-0.029	36.111	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	219	GLU	-1	-0.739	-0.833	34.244	-9.469	-9.469	0.000	0.000	0.000	0.000
166	A	220	LEU	0	-0.007	-0.008	37.109	0.004	0.004	0.000	0.000	0.000	0.000
167	A	221	GLN	0	0.053	0.031	38.857	0.044	0.044	0.000	0.000	0.000	0.000
168	A	222	TYR	0	0.020	0.020	31.077	-0.043	-0.043	0.000	0.000	0.000	0.000
169	A	223	VAL	0	0.009	-0.005	36.784	-0.035	-0.035	0.000	0.000	0.000	0.000
170	A	224	ASP	-1	-0.856	-0.926	38.918	-7.259	-7.259	0.000	0.000	0.000	0.000
171	A	225	GLN	0	-0.128	-0.059	34.095	0.142	0.142	0.000	0.000	0.000	0.000
172	A	226	LEU	0	0.034	0.005	33.228	0.070	0.070	0.000	0.000	0.000	0.000
173	A	227	LEU	0	-0.065	-0.025	37.630	0.065	0.065	0.000	0.000	0.000	0.000
174	A	228	LYS	1	0.917	0.960	41.013	7.490	7.490	0.000	0.000	0.000	0.000
175	A	229	GLU	-1	-0.894	-0.935	34.897	-9.003	-9.003	0.000	0.000	0.000	0.000
176	A	230	ASP	-1	-0.828	-0.926	38.109	-8.008	-8.008	0.000	0.000	0.000	0.000
177	A	231	VAL	0	0.047	0.034	39.925	-0.037	-0.037	0.000	0.000	0.000	0.000
178	A	232	ARG	1	0.948	0.987	41.877	7.273	7.273	0.000	0.000	0.000	0.000
179	A	233	ASN	0	0.000	-0.013	34.840	-0.061	-0.061	0.000	0.000	0.000	0.000
180	A	234	ASN	0	0.044	0.027	39.178	0.184	0.184	0.000	0.000	0.000	0.000
181	A	235	SER	0	0.002	-0.004	35.261	0.084	0.084	0.000	0.000	0.000	0.000
182	A	236	VAL	0	0.006	0.026	36.233	-0.040	-0.040	0.000	0.000	0.000	0.000
183	A	237	TRP	0	0.010	-0.011	38.322	0.144	0.144	0.000	0.000	0.000	0.000
184	A	238	ASN	0	-0.038	-0.016	38.364	-0.036	-0.036	0.000	0.000	0.000	0.000
185	A	239	GLN	0	0.031	0.002	34.246	0.169	0.169	0.000	0.000	0.000	0.000
186	A	240	ARG	1	0.780	0.855	38.519	7.167	7.167	0.000	0.000	0.000	0.000
187	A	241	TYR	0	0.024	0.019	41.899	0.064	0.064	0.000	0.000	0.000	0.000
188	A	242	PHE	0	-0.018	0.021	36.158	0.104	0.104	0.000	0.000	0.000	0.000
189	A	243	VAL	0	0.043	0.012	38.653	0.053	0.053	0.000	0.000	0.000	0.000
190	A	244	ILE	0	-0.014	0.026	41.065	0.112	0.112	0.000	0.000	0.000	0.000
191	A	245	SER	0	-0.084	-0.065	43.643	0.107	0.107	0.000	0.000	0.000	0.000
192	A	246	ASN	0	-0.058	-0.034	41.434	0.067	0.067	0.000	0.000	0.000	0.000
193	A	247	THR	0	-0.040	-0.028	42.259	0.003	0.003	0.000	0.000	0.000	0.000
194	A	248	THR	0	-0.030	-0.019	44.903	0.078	0.078	0.000	0.000	0.000	0.000
195	A	249	GLY	0	-0.018	0.006	47.596	0.156	0.156	0.000	0.000	0.000	0.000
196	A	250	TYR	0	0.052	-0.013	46.745	0.003	0.003	0.000	0.000	0.000	0.000
197	A	251	ASN	0	-0.018	-0.011	51.683	0.169	0.169	0.000	0.000	0.000	0.000
198	A	252	ASP	-1	-0.827	-0.897	53.230	-5.745	-5.745	0.000	0.000	0.000	0.000
199	A	253	ARG	1	0.988	0.968	54.774	5.301	5.301	0.000	0.000	0.000	0.000
200	A	254	ALA	0	0.016	0.023	55.891	0.038	0.038	0.000	0.000	0.000	0.000
201	A	255	VAL	0	-0.035	-0.020	49.881	-0.056	-0.056	0.000	0.000	0.000	0.000
202	A	256	LEU	0	-0.007	-0.003	52.301	-0.063	-0.063	0.000	0.000	0.000	0.000
203	A	257	GLU	-1	-0.869	-0.922	54.096	-5.514	-5.514	0.000	0.000	0.000	0.000
204	A	258	ARG	1	0.867	0.926	47.465	6.593	6.593	0.000	0.000	0.000	0.000
205	A	259	GLU	-1	-0.719	-0.804	47.822	-6.864	-6.864	0.000	0.000	0.000	0.000
206	A	260	VAL	0	0.036	0.032	51.213	-0.064	-0.064	0.000	0.000	0.000	0.000
207	A	261	GLN	0	-0.054	-0.033	54.188	-0.038	-0.038	0.000	0.000	0.000	0.000
208	A	262	TYR	0	-0.014	-0.002	44.791	0.003	0.003	0.000	0.000	0.000	0.000
209	A	263	THR	0	-0.014	-0.034	49.469	-0.112	-0.112	0.000	0.000	0.000	0.000
210	A	264	LEU	0	0.016	-0.002	51.120	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	265	GLU	-1	-0.892	-0.923	52.419	-5.796	-5.796	0.000	0.000	0.000	0.000
212	A	266	MET	0	-0.021	-0.020	47.470	-0.073	-0.073	0.000	0.000	0.000	0.000
213	A	267	ILE	0	-0.063	-0.015	50.402	-0.037	-0.037	0.000	0.000	0.000	0.000
214	A	268	LYS	1	0.880	0.926	52.806	5.696	5.696	0.000	0.000	0.000	0.000
215	A	269	LEU	0	-0.034	-0.004	50.306	0.029	0.029	0.000	0.000	0.000	0.000
216	A	270	VAL	0	-0.073	-0.040	47.730	-0.058	-0.058	0.000	0.000	0.000	0.000
217	A	271	PRO	0	0.039	0.025	51.004	-0.064	-0.064	0.000	0.000	0.000	0.000
218	A	272	HIS	0	-0.004	-0.010	51.086	0.021	0.021	0.000	0.000	0.000	0.000
219	A	273	ASN	0	-0.013	-0.017	45.488	-0.196	-0.196	0.000	0.000	0.000	0.000
220	A	274	GLU	-1	-0.848	-0.919	47.024	-6.673	-6.673	0.000	0.000	0.000	0.000
221	A	275	SER	0	-0.020	-0.024	43.546	0.015	0.015	0.000	0.000	0.000	0.000
222	A	276	ALA	0	0.015	0.023	45.877	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	277	TRP	0	0.024	-0.009	48.455	0.117	0.117	0.000	0.000	0.000	0.000
224	A	278	ASN	0	-0.061	-0.046	46.681	0.218	0.218	0.000	0.000	0.000	0.000
225	A	279	TYR	0	-0.014	-0.023	45.414	-0.014	-0.014	0.000	0.000	0.000	0.000
226	A	280	LEU	0	0.010	0.003	48.239	0.053	0.053	0.000	0.000	0.000	0.000
227	A	281	LYS	1	0.872	0.935	51.928	6.145	6.145	0.000	0.000	0.000	0.000
228	A	282	GLY	0	0.021	0.012	49.107	0.070	0.070	0.000	0.000	0.000	0.000
229	A	283	ILE	0	-0.043	-0.019	48.984	0.001	0.001	0.000	0.000	0.000	0.000
230	A	284	LEU	0	-0.045	-0.017	51.375	0.099	0.099	0.000	0.000	0.000	0.000
231	A	285	GLN	0	0.013	-0.007	50.120	0.134	0.134	0.000	0.000	0.000	0.000
232	A	286	ASP	-1	-0.886	-0.935	51.684	-6.116	-6.116	0.000	0.000	0.000	0.000
233	A	287	ARG	1	0.754	0.866	54.613	5.849	5.849	0.000	0.000	0.000	0.000
234	A	288	GLY	0	0.054	0.042	58.226	0.114	0.114	0.000	0.000	0.000	0.000
235	A	289	LEU	0	-0.006	-0.020	56.290	0.008	0.008	0.000	0.000	0.000	0.000
236	A	290	SER	0	-0.051	-0.050	60.276	0.062	0.062	0.000	0.000	0.000	0.000
237	A	291	LYS	1	0.816	0.914	61.761	5.100	5.100	0.000	0.000	0.000	0.000
238	A	292	TYR	0	-0.013	0.004	57.683	0.014	0.014	0.000	0.000	0.000	0.000
239	A	293	PRO	0	0.057	0.028	62.769	-0.024	-0.024	0.000	0.000	0.000	0.000
240	A	294	ASN	0	0.008	-0.015	63.989	0.070	0.070	0.000	0.000	0.000	0.000
241	A	295	LEU	0	0.009	0.020	57.943	-0.013	-0.013	0.000	0.000	0.000	0.000
242	A	296	LEU	0	0.023	0.013	62.066	-0.019	-0.019	0.000	0.000	0.000	0.000
243	A	297	ASN	0	-0.011	-0.006	64.345	0.026	0.026	0.000	0.000	0.000	0.000
244	A	298	GLN	0	0.037	0.018	61.683	-0.041	-0.041	0.000	0.000	0.000	0.000
245	A	299	LEU	0	-0.004	-0.003	58.396	-0.040	-0.040	0.000	0.000	0.000	0.000
246	A	300	LEU	0	-0.024	-0.017	62.444	0.003	0.003	0.000	0.000	0.000	0.000
247	A	301	ASP	-1	-0.919	-0.963	65.495	-4.752	-4.752	0.000	0.000	0.000	0.000
248	A	302	LEU	0	-0.025	-0.019	60.353	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	303	GLN	0	0.023	0.022	63.042	-0.058	-0.058	0.000	0.000	0.000	0.000
250	A	304	PRO	0	-0.045	-0.008	64.075	-0.029	-0.029	0.000	0.000	0.000	0.000
251	A	305	SER	0	-0.029	-0.025	62.670	0.050	0.050	0.000	0.000	0.000	0.000
252	A	306	HIS	0	0.002	0.015	57.635	-0.016	-0.016	0.000	0.000	0.000	0.000
253	A	307	SER	0	-0.005	-0.010	59.586	-0.058	-0.058	0.000	0.000	0.000	0.000
254	A	308	SER	0	-0.040	-0.025	55.801	0.031	0.031	0.000	0.000	0.000	0.000
255	A	309	PRO	0	0.036	0.005	54.657	0.063	0.063	0.000	0.000	0.000	0.000
256	A	310	TYR	0	-0.014	-0.006	49.740	0.046	0.046	0.000	0.000	0.000	0.000
257	A	311	LEU	0	0.008	0.024	55.254	0.006	0.006	0.000	0.000	0.000	0.000
258	A	312	ILE	0	-0.008	-0.011	58.341	0.058	0.058	0.000	0.000	0.000	0.000
259	A	313	ALA	0	0.022	0.010	56.482	0.061	0.061	0.000	0.000	0.000	0.000
260	A	314	PHE	0	0.011	0.003	54.173	0.032	0.032	0.000	0.000	0.000	0.000
261	A	315	LEU	0	-0.019	-0.010	58.282	0.052	0.052	0.000	0.000	0.000	0.000
262	A	316	VAL	0	-0.014	-0.002	60.821	0.083	0.083	0.000	0.000	0.000	0.000
263	A	317	ASP	-1	-0.816	-0.909	56.156	-5.699	-5.699	0.000	0.000	0.000	0.000
264	A	318	ILE	0	-0.035	-0.024	59.706	0.021	0.021	0.000	0.000	0.000	0.000
265	A	319	TYR	0	0.026	-0.006	62.170	0.069	0.069	0.000	0.000	0.000	0.000
266	A	320	GLU	-1	-0.910	-0.963	59.962	-5.310	-5.310	0.000	0.000	0.000	0.000
267	A	321	ASP	-1	-0.786	-0.871	61.187	-5.168	-5.168	0.000	0.000	0.000	0.000
268	A	322	MET	0	-0.020	-0.015	63.287	0.044	0.044	0.000	0.000	0.000	0.000
269	A	323	LEU	0	-0.017	-0.008	66.710	0.073	0.073	0.000	0.000	0.000	0.000
270	A	324	GLU	-1	-0.882	-0.930	63.419	-4.944	-4.944	0.000	0.000	0.000	0.000
271	A	325	ASN	0	-0.090	-0.040	63.593	0.028	0.028	0.000	0.000	0.000	0.000
272	A	326	GLN	0	-0.032	-0.010	67.740	0.029	0.029	0.000	0.000	0.000	0.000
273	A	327	CYS	0	-0.045	0.000	69.805	0.040	0.040	0.000	0.000	0.000	0.000
274	A	328	ASP	-1	-0.821	-0.912	71.743	-4.151	-4.151	0.000	0.000	0.000	0.000
275	A	329	ASN	0	-0.072	-0.051	73.902	-0.010	-0.010	0.000	0.000	0.000	0.000
276	A	330	LYS	1	0.879	0.941	73.066	4.240	4.240	0.000	0.000	0.000	0.000
277	A	331	GLU	-1	-0.811	-0.916	73.360	-4.280	-4.280	0.000	0.000	0.000	0.000
278	A	332	ASP	-1	-0.836	-0.890	74.212	-4.404	-4.404	0.000	0.000	0.000	0.000
279	A	333	ILE	0	-0.010	-0.009	68.929	-0.059	-0.059	0.000	0.000	0.000	0.000
280	A	334	LEU	0	0.001	0.004	69.776	-0.087	-0.087	0.000	0.000	0.000	0.000
281	A	335	ASN	0	-0.064	-0.037	70.586	-0.013	-0.013	0.000	0.000	0.000	0.000
282	A	336	LYS	1	0.882	0.922	69.307	4.405	4.405	0.000	0.000	0.000	0.000
283	A	337	ALA	0	0.011	0.004	66.224	-0.073	-0.073	0.000	0.000	0.000	0.000
284	A	338	LEU	0	-0.025	-0.003	66.215	-0.087	-0.087	0.000	0.000	0.000	0.000
285	A	339	GLU	-1	-0.893	-0.945	67.968	-4.527	-4.527	0.000	0.000	0.000	0.000
286	A	340	LEU	0	-0.008	-0.006	64.032	-0.048	-0.048	0.000	0.000	0.000	0.000
287	A	341	CYS	0	-0.012	-0.001	63.253	-0.108	-0.108	0.000	0.000	0.000	0.000
288	A	342	GLU	-1	-0.778	-0.842	63.858	-4.858	-4.858	0.000	0.000	0.000	0.000
289	A	343	ILE	0	0.032	0.010	63.598	-0.050	-0.050	0.000	0.000	0.000	0.000
290	A	344	LEU	0	-0.026	-0.001	58.576	-0.068	-0.068	0.000	0.000	0.000	0.000
291	A	345	ALA	0	-0.021	-0.019	60.637	-0.070	-0.070	0.000	0.000	0.000	0.000
292	A	346	LYS	1	0.804	0.898	62.187	4.784	4.784	0.000	0.000	0.000	0.000
293	A	347	GLU	-1	-0.933	-0.978	62.791	-5.009	-5.009	0.000	0.000	0.000	0.000
294	A	348	LYS	1	0.882	0.944	59.641	5.097	5.097	0.000	0.000	0.000	0.000
295	A	349	ASP	-1	-0.734	-0.830	54.980	-6.023	-6.023	0.000	0.000	0.000	0.000
296	A	350	THR	0	0.004	0.020	57.491	-0.071	-0.071	0.000	0.000	0.000	0.000
297	A	351	ILE	0	-0.022	-0.008	51.711	0.015	0.015	0.000	0.000	0.000	0.000
298	A	352	ARG	1	0.859	0.894	50.219	6.101	6.101	0.000	0.000	0.000	0.000
299	A	353	LYS	1	0.887	0.957	55.947	5.343	5.343	0.000	0.000	0.000	0.000
300	A	354	GLU	-1	-0.877	-0.960	57.759	-5.212	-5.212	0.000	0.000	0.000	0.000
301	A	355	TYR	0	-0.007	0.015	55.596	0.027	0.027	0.000	0.000	0.000	0.000
302	A	356	TRP	0	0.076	0.012	56.605	0.097	0.097	0.000	0.000	0.000	0.000
303	A	357	ARG	1	0.749	0.837	60.839	5.042	5.042	0.000	0.000	0.000	0.000
304	A	358	TYR	0	-0.033	-0.016	58.728	0.109	0.109	0.000	0.000	0.000	0.000
305	A	359	ILE	0	0.042	0.040	58.756	0.075	0.075	0.000	0.000	0.000	0.000
306	A	360	GLY	0	0.040	0.019	62.397	0.075	0.075	0.000	0.000	0.000	0.000
307	A	361	ARG	1	0.936	0.968	62.596	5.148	5.148	0.000	0.000	0.000	0.000
308	A	362	SER	0	-0.016	-0.009	62.903	0.049	0.049	0.000	0.000	0.000	0.000
309	A	363	LEU	0	-0.006	-0.004	64.962	0.048	0.048	0.000	0.000	0.000	0.000
310	A	364	GLN	0	-0.017	-0.017	67.194	0.112	0.112	0.000	0.000	0.000	0.000
311	A	365	SER	0	-0.060	-0.028	67.533	0.046	0.046	0.000	0.000	0.000	0.000
312	A	366	LYS	1	0.851	0.921	62.348	5.158	5.158	0.000	0.000	0.000	0.000
313	A	367	HIS	1	0.860	0.929	66.381	4.789	4.789	0.000	0.000	0.000	0.000
314	A	368	SER	0	-0.013	-0.009	71.633	0.031	0.031	0.000	0.000	0.000	0.000
315	A	369	THR	-1	-0.933	-0.943	74.637	-4.106	-4.106	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:55:PHE)