FMO DATABASE

FMODB ID: 3GJ1L

Calculation Name: 5OQL-S-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5OQL

Chain ID: S

ChEMBL ID:

UniProt ID: G0S3T2

Base Structure: ElectronMicroscopy

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	237
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2857234.112279
FMO2-HF: Nuclear repulsion	2766406.805469
FMO2-HF: Total energy	-90827.30681
FMO2-MP2: Total energy	-91091.205612

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:72:ILE)

Summations of interaction energy for fragment #1(A:72: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.
-30.805	-26.577	9.156	-6.815	-6.569	-0.07

Interaction energy analysis for fragmet #1(A:72:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.829 / q_NPA : 0.905

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	74	GLU	-1	-0.820	-0.873	3.870	-37.316	-35.209	-0.012	-0.844	-1.252	-0.002
13	A	84	ALA	0	0.000	0.001	4.430	-5.943	-5.809	-0.001	-0.050	-0.082	0.000
14	A	85	ARG	1	0.871	0.927	2.729	44.812	46.486	0.347	-0.586	-1.435	0.000
15	A	86	GLY	0	-0.005	-0.002	1.841	-45.616	-45.381	8.823	-5.329	-3.729	-0.068
16	A	87	GLY	0	-0.033	-0.014	4.463	1.089	1.167	-0.001	-0.006	-0.071	0.000
4	A	75	PRO	0	-0.006	-0.021	5.567	1.394	1.394	0.000	0.000	0.000	0.000
5	A	76	HIS	0	0.060	0.039	9.218	0.218	0.218	0.000	0.000	0.000	0.000
6	A	77	ARG	1	0.862	0.929	11.329	16.483	16.483	0.000	0.000	0.000	0.000
7	A	78	HIS	0	0.004	0.005	14.605	1.910	1.910	0.000	0.000	0.000	0.000
8	A	79	LYS	1	0.947	0.961	15.220	14.918	14.918	0.000	0.000	0.000	0.000
9	A	80	GLY	0	0.061	0.019	15.523	0.855	0.855	0.000	0.000	0.000	0.000
10	A	81	VAL	0	-0.038	0.001	12.967	-0.215	-0.215	0.000	0.000	0.000	0.000
11	A	82	PHE	0	-0.018	-0.018	8.652	0.050	0.050	0.000	0.000	0.000	0.000
12	A	83	VAL	0	0.023	0.004	6.486	2.084	2.084	0.000	0.000	0.000	0.000
17	A	88	LYS	1	0.914	0.945	7.254	27.006	27.006	0.000	0.000	0.000	0.000
18	A	89	GLU	-1	-0.856	-0.926	7.582	-34.075	-34.075	0.000	0.000	0.000	0.000
19	A	90	ASP	-1	-0.900	-0.951	6.833	-36.915	-36.915	0.000	0.000	0.000	0.000
20	A	91	LEU	0	-0.008	-0.006	6.697	4.186	4.186	0.000	0.000	0.000	0.000
21	A	92	LEU	0	0.029	0.034	8.798	-2.865	-2.865	0.000	0.000	0.000	0.000
22	A	93	CYS	0	-0.063	-0.028	9.037	-0.479	-0.479	0.000	0.000	0.000	0.000
23	A	94	THR	0	0.021	0.022	11.528	0.461	0.461	0.000	0.000	0.000	0.000
24	A	95	ALA	0	0.007	-0.002	13.071	-1.221	-1.221	0.000	0.000	0.000	0.000
25	A	96	ASN	0	-0.066	-0.058	13.992	1.941	1.941	0.000	0.000	0.000	0.000
26	A	97	LEU	0	-0.016	-0.008	16.017	0.205	0.205	0.000	0.000	0.000	0.000
27	A	98	VAL	0	-0.041	-0.018	19.305	0.714	0.714	0.000	0.000	0.000	0.000
28	A	99	PRO	0	0.006	0.002	16.407	-0.273	-0.273	0.000	0.000	0.000	0.000
29	A	100	GLY	0	0.033	0.013	16.891	0.943	0.943	0.000	0.000	0.000	0.000
30	A	101	GLU	-1	-0.840	-0.893	18.638	-13.133	-13.133	0.000	0.000	0.000	0.000
31	A	102	SER	0	-0.048	-0.032	16.542	-0.923	-0.923	0.000	0.000	0.000	0.000
32	A	103	VAL	0	-0.041	-0.012	18.788	0.699	0.699	0.000	0.000	0.000	0.000
33	A	104	TYR	0	-0.041	-0.052	17.917	0.736	0.736	0.000	0.000	0.000	0.000
34	A	105	GLY	0	0.032	0.025	20.353	0.152	0.152	0.000	0.000	0.000	0.000
35	A	106	GLU	-1	-0.778	-0.840	15.431	-17.890	-17.890	0.000	0.000	0.000	0.000
36	A	107	LYS	1	0.992	0.993	11.869	22.177	22.177	0.000	0.000	0.000	0.000
37	A	108	ARG	1	0.860	0.905	11.160	18.823	18.823	0.000	0.000	0.000	0.000
38	A	109	ILE	0	-0.007	0.007	5.131	-0.625	-0.625	0.000	0.000	0.000	0.000
39	A	110	SER	0	0.040	0.021	8.817	1.585	1.585	0.000	0.000	0.000	0.000
40	A	111	VAL	0	-0.031	-0.020	5.763	-2.295	-2.295	0.000	0.000	0.000	0.000
41	A	112	GLU	-1	-0.774	-0.882	8.669	-16.664	-16.664	0.000	0.000	0.000	0.000
42	A	113	THR	0	-0.012	-0.011	9.911	-1.713	-1.713	0.000	0.000	0.000	0.000
43	A	114	PRO	0	-0.002	-0.017	9.889	0.458	0.458	0.000	0.000	0.000	0.000
44	A	115	GLY	0	0.013	0.014	12.170	1.101	1.101	0.000	0.000	0.000	0.000
45	A	116	SER	0	0.032	0.012	13.773	0.777	0.777	0.000	0.000	0.000	0.000
46	A	117	GLY	0	-0.072	-0.024	12.350	-0.720	-0.720	0.000	0.000	0.000	0.000
47	A	118	PRO	0	-0.021	-0.033	13.327	-0.296	-0.296	0.000	0.000	0.000	0.000
48	A	119	ASP	-1	-0.876	-0.920	16.014	-15.513	-15.513	0.000	0.000	0.000	0.000
49	A	120	ALA	0	-0.054	-0.030	12.582	0.008	0.008	0.000	0.000	0.000	0.000
50	A	121	VAL	0	0.004	0.008	13.270	-0.891	-0.891	0.000	0.000	0.000	0.000
51	A	122	ALA	0	-0.043	-0.011	10.666	-0.159	-0.159	0.000	0.000	0.000	0.000
52	A	123	THR	0	0.000	-0.010	12.563	0.967	0.967	0.000	0.000	0.000	0.000
53	A	124	LYS	1	0.841	0.920	14.221	18.365	18.365	0.000	0.000	0.000	0.000
54	A	125	THR	0	-0.013	0.008	9.907	1.254	1.254	0.000	0.000	0.000	0.000
55	A	126	GLU	-1	-0.744	-0.855	10.845	-21.268	-21.268	0.000	0.000	0.000	0.000
56	A	127	TYR	0	0.015	-0.002	6.643	0.254	0.254	0.000	0.000	0.000	0.000
57	A	128	ARG	1	0.749	0.850	10.806	16.414	16.414	0.000	0.000	0.000	0.000
58	A	129	ILE	0	-0.014	-0.010	8.749	-0.087	-0.087	0.000	0.000	0.000	0.000
59	A	130	TRP	0	-0.051	-0.043	12.083	1.768	1.768	0.000	0.000	0.000	0.000
60	A	131	ASN	0	0.013	-0.006	14.939	-0.175	-0.175	0.000	0.000	0.000	0.000
61	A	132	PRO	0	0.066	0.044	16.172	0.850	0.850	0.000	0.000	0.000	0.000
62	A	133	PHE	0	0.031	0.017	18.727	0.578	0.578	0.000	0.000	0.000	0.000
63	A	134	ARG	1	0.875	0.938	20.159	15.249	15.249	0.000	0.000	0.000	0.000
64	A	135	SER	0	-0.019	-0.021	20.084	0.202	0.202	0.000	0.000	0.000	0.000
65	A	136	LYS	1	0.924	0.965	21.522	11.315	11.315	0.000	0.000	0.000	0.000
66	A	137	LEU	0	0.019	0.015	20.625	-0.110	-0.110	0.000	0.000	0.000	0.000
67	A	138	ALA	0	0.001	0.003	17.269	-0.338	-0.338	0.000	0.000	0.000	0.000
68	A	139	ALA	0	0.006	-0.007	18.176	-0.649	-0.649	0.000	0.000	0.000	0.000
69	A	140	GLY	0	0.048	0.034	20.616	0.179	0.179	0.000	0.000	0.000	0.000
70	A	141	ILE	0	-0.070	-0.041	15.198	-0.122	-0.122	0.000	0.000	0.000	0.000
71	A	142	LEU	0	-0.065	-0.043	13.110	-0.738	-0.738	0.000	0.000	0.000	0.000
72	A	143	GLY	0	0.031	0.026	16.795	0.028	0.028	0.000	0.000	0.000	0.000
73	A	144	GLY	0	-0.035	-0.005	18.881	0.494	0.494	0.000	0.000	0.000	0.000
74	A	145	LEU	0	-0.036	-0.011	19.849	0.471	0.471	0.000	0.000	0.000	0.000
75	A	146	GLU	-1	-0.876	-0.952	20.178	-13.016	-13.016	0.000	0.000	0.000	0.000
76	A	147	THR	0	0.000	-0.008	21.412	-0.645	-0.645	0.000	0.000	0.000	0.000
77	A	148	ILE	0	0.030	0.008	18.840	0.286	0.286	0.000	0.000	0.000	0.000
78	A	149	TYR	0	-0.005	-0.002	22.810	0.318	0.318	0.000	0.000	0.000	0.000
79	A	150	MET	0	-0.074	-0.019	21.510	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	151	LYS	1	0.947	0.971	20.829	11.452	11.452	0.000	0.000	0.000	0.000
81	A	152	PRO	0	0.032	0.029	19.212	0.548	0.548	0.000	0.000	0.000	0.000
82	A	153	GLY	0	-0.018	-0.011	22.052	0.318	0.318	0.000	0.000	0.000	0.000
83	A	154	SER	0	-0.086	-0.048	24.693	0.444	0.444	0.000	0.000	0.000	0.000
84	A	155	LYS	1	0.899	0.962	27.092	9.663	9.663	0.000	0.000	0.000	0.000
85	A	156	VAL	0	0.035	0.007	25.892	0.014	0.014	0.000	0.000	0.000	0.000
86	A	157	LEU	0	0.002	0.017	29.372	0.042	0.042	0.000	0.000	0.000	0.000
87	A	158	TYR	0	-0.004	-0.008	25.561	-0.390	-0.390	0.000	0.000	0.000	0.000
88	A	159	LEU	0	0.002	-0.001	30.823	0.245	0.245	0.000	0.000	0.000	0.000
89	A	160	GLY	0	0.063	0.027	32.193	-0.132	-0.132	0.000	0.000	0.000	0.000
90	A	161	ALA	0	-0.036	-0.018	29.716	-0.417	-0.417	0.000	0.000	0.000	0.000
91	A	162	ALA	0	0.067	0.016	29.488	0.077	0.077	0.000	0.000	0.000	0.000
92	A	163	SER	0	-0.044	-0.060	28.137	-0.377	-0.377	0.000	0.000	0.000	0.000
93	A	164	GLY	0	0.041	0.024	27.109	-0.308	-0.308	0.000	0.000	0.000	0.000
94	A	165	THR	0	0.031	0.021	23.049	-0.609	-0.609	0.000	0.000	0.000	0.000
95	A	166	SER	0	0.036	0.042	21.998	-0.921	-0.921	0.000	0.000	0.000	0.000
96	A	167	VAL	0	0.019	0.023	22.721	-0.390	-0.390	0.000	0.000	0.000	0.000
97	A	168	SER	0	0.024	0.002	21.308	-0.460	-0.460	0.000	0.000	0.000	0.000
98	A	169	HIS	1	0.782	0.878	15.595	18.042	18.042	0.000	0.000	0.000	0.000
99	A	170	VAL	0	0.068	0.025	19.736	-0.462	-0.462	0.000	0.000	0.000	0.000
100	A	171	ALA	0	-0.003	-0.002	22.455	-0.029	-0.029	0.000	0.000	0.000	0.000
101	A	172	ASP	-1	-0.719	-0.842	17.304	-17.346	-17.346	0.000	0.000	0.000	0.000
102	A	173	ILE	0	-0.067	-0.010	17.466	-0.461	-0.461	0.000	0.000	0.000	0.000
103	A	174	VAL	0	-0.040	-0.016	19.475	0.088	0.088	0.000	0.000	0.000	0.000
104	A	175	GLY	0	0.057	0.036	21.071	0.315	0.315	0.000	0.000	0.000	0.000
105	A	176	PRO	0	0.006	-0.014	21.038	0.579	0.579	0.000	0.000	0.000	0.000
106	A	177	THR	0	0.002	0.002	24.273	0.515	0.515	0.000	0.000	0.000	0.000
107	A	178	GLY	0	-0.001	0.011	25.549	0.320	0.320	0.000	0.000	0.000	0.000
108	A	179	ALA	0	-0.058	-0.027	26.778	0.269	0.269	0.000	0.000	0.000	0.000
109	A	180	VAL	0	-0.005	-0.001	25.754	-0.061	-0.061	0.000	0.000	0.000	0.000
110	A	181	TYR	0	0.061	0.014	29.080	0.144	0.144	0.000	0.000	0.000	0.000
111	A	182	ALA	0	0.001	0.003	30.010	-0.060	-0.060	0.000	0.000	0.000	0.000
112	A	183	VAL	0	0.027	0.020	31.948	0.207	0.207	0.000	0.000	0.000	0.000
113	A	184	GLU	-1	-0.853	-0.930	33.436	-9.545	-9.545	0.000	0.000	0.000	0.000
114	A	185	PHE	0	0.019	0.018	35.418	0.240	0.240	0.000	0.000	0.000	0.000
115	A	186	SER	0	-0.020	-0.016	36.076	0.269	0.269	0.000	0.000	0.000	0.000
116	A	187	HIS	0	0.100	0.025	36.989	-0.302	-0.302	0.000	0.000	0.000	0.000
117	A	188	ARG	1	0.886	0.960	36.193	8.006	8.006	0.000	0.000	0.000	0.000
118	A	189	SER	0	0.039	0.027	31.932	-0.047	-0.047	0.000	0.000	0.000	0.000
119	A	190	GLY	0	0.065	0.026	32.523	-0.287	-0.287	0.000	0.000	0.000	0.000
120	A	191	ARG	1	0.897	0.943	34.429	8.085	8.085	0.000	0.000	0.000	0.000
121	A	192	ASP	-1	-0.841	-0.898	29.490	-10.300	-10.300	0.000	0.000	0.000	0.000
122	A	193	LEU	0	-0.049	-0.016	29.609	-0.380	-0.380	0.000	0.000	0.000	0.000
123	A	194	ILE	0	0.043	0.013	30.429	-0.193	-0.193	0.000	0.000	0.000	0.000
124	A	195	ASN	0	-0.015	0.005	29.780	0.060	0.060	0.000	0.000	0.000	0.000
125	A	196	MET	0	-0.072	-0.020	25.138	-0.127	-0.127	0.000	0.000	0.000	0.000
126	A	197	ALA	0	0.000	-0.026	27.028	-0.356	-0.356	0.000	0.000	0.000	0.000
127	A	198	THR	0	-0.035	-0.007	29.552	0.267	0.267	0.000	0.000	0.000	0.000
128	A	199	ARG	1	0.770	0.877	24.524	12.339	12.339	0.000	0.000	0.000	0.000
129	A	200	ARG	1	0.819	0.905	19.391	14.776	14.776	0.000	0.000	0.000	0.000
130	A	201	THR	0	0.053	0.015	25.962	0.358	0.358	0.000	0.000	0.000	0.000
131	A	202	ASN	0	-0.038	-0.021	23.674	0.413	0.413	0.000	0.000	0.000	0.000
132	A	203	VAL	0	-0.027	-0.013	27.245	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	204	ILE	0	0.026	0.020	29.235	0.193	0.193	0.000	0.000	0.000	0.000
134	A	205	PRO	0	-0.013	-0.012	32.958	-0.105	-0.105	0.000	0.000	0.000	0.000
135	A	206	ILE	0	-0.005	-0.006	34.044	0.323	0.323	0.000	0.000	0.000	0.000
136	A	207	VAL	0	-0.023	-0.013	36.386	-0.134	-0.134	0.000	0.000	0.000	0.000
137	A	208	GLU	-1	-0.878	-0.947	38.402	-7.208	-7.208	0.000	0.000	0.000	0.000
138	A	209	ASP	-1	-0.834	-0.899	39.799	-7.563	-7.563	0.000	0.000	0.000	0.000
139	A	210	ALA	0	0.052	0.026	38.027	0.085	0.085	0.000	0.000	0.000	0.000
140	A	211	ARG	1	0.835	0.902	40.038	7.238	7.238	0.000	0.000	0.000	0.000
141	A	212	LYS	1	0.905	0.953	43.280	6.958	6.958	0.000	0.000	0.000	0.000
142	A	213	PRO	0	0.087	0.056	41.754	0.004	0.004	0.000	0.000	0.000	0.000
143	A	214	MET	0	-0.022	-0.032	43.121	0.029	0.029	0.000	0.000	0.000	0.000
144	A	215	ALA	0	0.002	0.012	44.413	0.149	0.149	0.000	0.000	0.000	0.000
145	A	216	TYR	0	0.048	-0.005	39.090	0.031	0.031	0.000	0.000	0.000	0.000
146	A	217	ARG	1	0.928	0.962	41.292	6.551	6.551	0.000	0.000	0.000	0.000
147	A	218	MET	0	-0.041	-0.012	43.473	0.065	0.065	0.000	0.000	0.000	0.000
148	A	219	LEU	0	-0.030	-0.014	38.777	-0.040	-0.040	0.000	0.000	0.000	0.000
149	A	220	VAL	0	-0.036	-0.011	36.178	-0.297	-0.297	0.000	0.000	0.000	0.000
150	A	221	PRO	0	-0.025	0.004	36.220	0.219	0.219	0.000	0.000	0.000	0.000
151	A	222	MET	0	0.001	-0.004	37.511	-0.067	-0.067	0.000	0.000	0.000	0.000
152	A	223	VAL	0	-0.061	-0.039	32.371	-0.218	-0.218	0.000	0.000	0.000	0.000
153	A	224	ASP	-1	-0.834	-0.931	29.446	-10.115	-10.115	0.000	0.000	0.000	0.000
154	A	225	VAL	0	-0.031	-0.016	26.730	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	226	ILE	0	0.012	0.019	30.105	0.080	0.080	0.000	0.000	0.000	0.000
156	A	227	PHE	0	-0.004	-0.005	25.460	-0.282	-0.282	0.000	0.000	0.000	0.000
157	A	228	ALA	0	0.010	-0.007	29.366	0.280	0.280	0.000	0.000	0.000	0.000
158	A	229	ASP	-1	-0.863	-0.924	28.293	-11.306	-11.306	0.000	0.000	0.000	0.000
159	A	230	VAL	0	0.001	-0.004	31.214	0.084	0.084	0.000	0.000	0.000	0.000
160	A	231	ALA	0	-0.004	0.004	34.638	0.073	0.073	0.000	0.000	0.000	0.000
161	A	232	GLN	0	-0.046	-0.033	36.441	0.168	0.168	0.000	0.000	0.000	0.000
162	A	233	PRO	0	0.088	0.038	39.639	-0.080	-0.080	0.000	0.000	0.000	0.000
163	A	234	ASP	-1	-0.836	-0.912	42.230	-7.424	-7.424	0.000	0.000	0.000	0.000
164	A	235	GLN	0	0.019	0.001	33.431	0.140	0.140	0.000	0.000	0.000	0.000
165	A	236	ALA	0	0.059	0.028	38.615	-0.061	-0.061	0.000	0.000	0.000	0.000
166	A	237	ARG	1	0.879	0.937	39.568	7.172	7.172	0.000	0.000	0.000	0.000
167	A	238	ILE	0	-0.039	-0.020	38.742	0.060	0.060	0.000	0.000	0.000	0.000
168	A	239	VAL	0	0.021	0.013	35.429	-0.032	-0.032	0.000	0.000	0.000	0.000
169	A	240	GLY	0	0.108	0.067	38.075	-0.054	-0.054	0.000	0.000	0.000	0.000
170	A	241	ILE	0	-0.106	-0.064	40.847	0.072	0.072	0.000	0.000	0.000	0.000
171	A	242	ASN	0	-0.036	-0.015	37.892	0.051	0.051	0.000	0.000	0.000	0.000
172	A	243	ALA	0	0.048	0.015	37.537	-0.047	-0.047	0.000	0.000	0.000	0.000
173	A	244	ARG	1	0.917	0.960	38.855	7.072	7.072	0.000	0.000	0.000	0.000
174	A	245	LEU	0	-0.061	-0.016	41.519	0.224	0.224	0.000	0.000	0.000	0.000
175	A	246	PHE	0	0.005	-0.002	37.469	0.026	0.026	0.000	0.000	0.000	0.000
176	A	247	LEU	0	-0.063	0.005	33.241	-0.215	-0.215	0.000	0.000	0.000	0.000
177	A	248	LYS	1	0.871	0.948	32.139	9.804	9.804	0.000	0.000	0.000	0.000
178	A	249	GLN	0	0.021	-0.002	37.066	-0.091	-0.091	0.000	0.000	0.000	0.000
179	A	250	GLY	0	0.058	0.040	35.675	-0.131	-0.131	0.000	0.000	0.000	0.000
180	A	251	GLY	0	-0.027	-0.020	33.122	-0.294	-0.294	0.000	0.000	0.000	0.000
181	A	252	GLY	0	0.006	0.000	29.731	0.070	0.070	0.000	0.000	0.000	0.000
182	A	253	LEU	0	-0.009	-0.019	30.771	0.070	0.070	0.000	0.000	0.000	0.000
183	A	254	LEU	0	-0.044	-0.004	24.246	-0.154	-0.154	0.000	0.000	0.000	0.000
184	A	255	ILE	0	-0.023	-0.013	28.863	0.008	0.008	0.000	0.000	0.000	0.000
185	A	256	SER	0	-0.009	-0.008	28.027	-0.233	-0.233	0.000	0.000	0.000	0.000
186	A	257	ILE	0	0.029	0.014	29.679	0.333	0.333	0.000	0.000	0.000	0.000
187	A	258	LYS	1	0.966	0.991	32.324	9.234	9.234	0.000	0.000	0.000	0.000
188	A	259	ALA	0	0.068	0.036	34.031	0.267	0.267	0.000	0.000	0.000	0.000
189	A	260	SER	0	0.019	-0.012	36.606	0.132	0.132	0.000	0.000	0.000	0.000
190	A	261	CYS	0	-0.109	-0.049	36.765	0.077	0.077	0.000	0.000	0.000	0.000
191	A	262	ILE	0	-0.048	-0.001	37.247	0.142	0.142	0.000	0.000	0.000	0.000
192	A	263	ASP	-1	-0.849	-0.943	40.668	-7.021	-7.021	0.000	0.000	0.000	0.000
193	A	264	SER	0	-0.066	-0.026	41.345	-0.136	-0.136	0.000	0.000	0.000	0.000
194	A	265	THR	0	-0.036	-0.024	42.554	0.032	0.032	0.000	0.000	0.000	0.000
195	A	266	ALA	0	0.001	0.026	42.888	0.126	0.126	0.000	0.000	0.000	0.000
196	A	267	PRO	0	0.006	0.008	40.311	-0.164	-0.164	0.000	0.000	0.000	0.000
197	A	268	PRO	0	0.051	0.016	35.138	0.050	0.050	0.000	0.000	0.000	0.000
198	A	269	GLU	-1	-0.867	-0.948	35.186	-8.759	-8.759	0.000	0.000	0.000	0.000
199	A	270	GLN	0	-0.010	-0.003	36.984	0.021	0.021	0.000	0.000	0.000	0.000
200	A	271	VAL	0	-0.019	0.000	38.236	0.100	0.100	0.000	0.000	0.000	0.000
201	A	272	PHE	0	0.010	-0.011	32.924	-0.017	-0.017	0.000	0.000	0.000	0.000
202	A	273	ALA	0	-0.001	-0.001	36.394	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	274	SER	0	0.006	0.015	38.702	0.131	0.131	0.000	0.000	0.000	0.000
204	A	275	GLU	-1	-0.807	-0.902	37.280	-7.859	-7.859	0.000	0.000	0.000	0.000
205	A	276	VAL	0	-0.019	-0.011	34.995	-0.025	-0.025	0.000	0.000	0.000	0.000
206	A	277	GLN	0	-0.036	-0.009	37.782	0.092	0.092	0.000	0.000	0.000	0.000
207	A	278	LYS	1	0.869	0.913	41.237	7.693	7.693	0.000	0.000	0.000	0.000
208	A	279	LEU	0	-0.005	-0.009	34.929	0.059	0.059	0.000	0.000	0.000	0.000
209	A	280	ARG	1	0.943	0.983	39.049	7.759	7.759	0.000	0.000	0.000	0.000
210	A	281	GLU	-1	-0.939	-0.980	40.989	-7.023	-7.023	0.000	0.000	0.000	0.000
211	A	282	ASP	-1	-0.989	-0.987	41.299	-7.428	-7.428	0.000	0.000	0.000	0.000
212	A	283	LYS	1	0.891	0.948	42.093	6.916	6.916	0.000	0.000	0.000	0.000
213	A	284	PHE	0	0.000	-0.013	35.670	-0.161	-0.161	0.000	0.000	0.000	0.000
214	A	285	PHE	0	-0.027	-0.009	36.246	0.243	0.243	0.000	0.000	0.000	0.000
215	A	286	PRO	0	-0.031	-0.026	33.535	-0.270	-0.270	0.000	0.000	0.000	0.000
216	A	287	LYS	1	0.855	0.930	27.215	11.065	11.065	0.000	0.000	0.000	0.000
217	A	288	GLU	-1	-0.820	-0.913	24.921	-12.281	-12.281	0.000	0.000	0.000	0.000
218	A	289	GLN	0	-0.023	-0.027	29.340	0.052	0.052	0.000	0.000	0.000	0.000
219	A	290	LEU	0	-0.004	0.028	23.050	-0.040	-0.040	0.000	0.000	0.000	0.000
220	A	291	THR	0	0.027	0.003	27.274	0.016	0.016	0.000	0.000	0.000	0.000
221	A	292	LEU	0	-0.029	-0.022	23.524	-0.457	-0.457	0.000	0.000	0.000	0.000
222	A	293	GLU	-1	-0.846	-0.923	24.781	-10.956	-10.956	0.000	0.000	0.000	0.000
223	A	294	PRO	0	-0.019	0.008	21.026	0.132	0.132	0.000	0.000	0.000	0.000
224	A	295	TYR	0	-0.057	-0.049	17.099	-0.658	-0.658	0.000	0.000	0.000	0.000
225	A	296	GLU	-1	-0.864	-0.928	22.801	-12.007	-12.007	0.000	0.000	0.000	0.000
226	A	297	ARG	1	0.981	0.981	26.513	10.026	10.026	0.000	0.000	0.000	0.000
227	A	298	ASP	-1	-0.863	-0.920	30.008	-9.302	-9.302	0.000	0.000	0.000	0.000
228	A	299	HIS	0	-0.066	-0.054	28.757	0.286	0.286	0.000	0.000	0.000	0.000
229	A	300	ALA	0	0.014	0.022	29.089	-0.326	-0.326	0.000	0.000	0.000	0.000
230	A	301	MET	0	-0.048	-0.015	24.715	0.026	0.026	0.000	0.000	0.000	0.000
231	A	302	VAL	0	0.020	0.009	27.884	0.038	0.038	0.000	0.000	0.000	0.000
232	A	303	SER	0	0.021	0.018	26.380	-0.034	-0.034	0.000	0.000	0.000	0.000
233	A	304	CYS	0	-0.089	-0.032	28.921	0.313	0.313	0.000	0.000	0.000	0.000
234	A	305	VAL	0	0.033	0.029	31.363	-0.289	-0.289	0.000	0.000	0.000	0.000
235	A	306	TYR	0	0.022	0.005	33.495	0.302	0.302	0.000	0.000	0.000	0.000
236	A	307	LEU	0	-0.062	-0.046	36.836	0.045	0.045	0.000	0.000	0.000	0.000
237	A	308	GLN	-1	-0.867	-0.924	36.280	-8.434	-8.434	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:72:ILE)