FMO DATABASE

FMODB ID: K99Q3

Calculation Name: 4TQL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4TQL

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	231
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2581690.285794
FMO2-HF: Nuclear repulsion	2482446.198247
FMO2-HF: Total energy	-99244.087547
FMO2-MP2: Total energy	-99525.334549

3D Structure

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:9:TYR)

Summations of interaction energy for fragment #1(A:9:TYR)

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.
-37.766	-26.675	19.316	-10.535	-19.869	-0.042

Interaction energy analysis for fragmet #1(A:9:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.054 / q_NPA : 0.002

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	11	GLN	0	0.075	0.040	3.609	-3.342	-1.420	-0.011	-0.825	-1.086	0.002
4	A	12	MET	0	-0.021	0.007	3.128	-0.402	0.655	0.053	-0.310	-0.799	0.001
5	A	13	VAL	0	-0.007	0.002	3.181	-2.846	-0.587	1.747	-0.873	-3.133	0.011
6	A	14	GLN	0	0.004	-0.008	5.498	-0.604	-0.604	0.000	0.000	0.000	0.000
7	A	15	GLU	-1	-0.784	-0.876	8.618	-0.391	-0.391	0.000	0.000	0.000	0.000
8	A	16	LEU	0	0.018	0.007	4.824	-0.046	-0.046	0.000	0.000	0.000	0.000
9	A	17	GLU	-1	-0.826	-0.908	8.230	0.683	0.683	0.000	0.000	0.000	0.000
10	A	18	LYS	1	0.928	0.954	10.591	-0.205	-0.205	0.000	0.000	0.000	0.000
11	A	19	ALA	0	-0.041	0.005	11.688	-0.035	-0.035	0.000	0.000	0.000	0.000
12	A	20	ARG	1	0.895	0.927	9.694	-0.239	-0.239	0.000	0.000	0.000	0.000
13	A	21	ASP	-1	-0.825	-0.896	13.708	0.169	0.169	0.000	0.000	0.000	0.000
14	A	22	ARG	1	0.820	0.875	13.309	0.229	0.229	0.000	0.000	0.000	0.000
15	A	23	MET	0	-0.031	-0.015	13.632	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	24	GLU	-1	-0.754	-0.877	17.829	0.059	0.059	0.000	0.000	0.000	0.000
17	A	25	LYS	1	0.813	0.905	19.582	-0.127	-0.127	0.000	0.000	0.000	0.000
18	A	26	LEU	0	-0.014	-0.010	20.156	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	27	TYR	0	-0.002	0.002	22.051	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	28	LYS	1	0.839	0.893	22.479	-0.059	-0.059	0.000	0.000	0.000	0.000
21	A	29	GLU	-1	-0.859	-0.933	25.019	-0.077	-0.077	0.000	0.000	0.000	0.000
22	A	30	MET	0	-0.024	0.012	27.048	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	31	VAL	0	-0.009	-0.005	27.175	0.001	0.001	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.848	-0.917	29.703	0.023	0.023	0.000	0.000	0.000	0.000
25	A	33	LEU	0	-0.034	-0.018	31.620	0.002	0.002	0.000	0.000	0.000	0.000
26	A	34	ILE	0	-0.019	-0.012	30.590	0.001	0.001	0.000	0.000	0.000	0.000
27	A	35	GLN	0	0.012	0.007	33.815	0.002	0.002	0.000	0.000	0.000	0.000
28	A	36	LYS	1	0.921	0.944	34.102	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	37	ALA	0	0.008	0.010	37.320	0.000	0.000	0.000	0.000	0.000	0.000
30	A	38	ILE	0	0.022	-0.002	36.477	0.000	0.000	0.000	0.000	0.000	0.000
31	A	39	GLU	-1	-0.890	-0.933	39.896	0.008	0.008	0.000	0.000	0.000	0.000
32	A	40	LEU	0	-0.021	-0.011	41.777	0.002	0.002	0.000	0.000	0.000	0.000
33	A	41	MET	0	-0.019	0.013	39.541	0.000	0.000	0.000	0.000	0.000	0.000
34	A	42	ARG	1	0.921	0.952	44.230	0.000	0.000	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.865	0.914	43.434	0.002	0.002	0.000	0.000	0.000	0.000
36	A	44	ILE	0	0.044	0.026	46.051	0.001	0.001	0.000	0.000	0.000	0.000
37	A	45	PHE	0	-0.019	-0.010	48.749	0.001	0.001	0.000	0.000	0.000	0.000
38	A	46	GLN	0	-0.012	-0.016	49.808	0.002	0.002	0.000	0.000	0.000	0.000
39	A	47	GLU	-1	-0.831	-0.897	52.077	-0.020	-0.020	0.000	0.000	0.000	0.000
40	A	48	VAL	0	0.047	0.016	53.348	0.001	0.001	0.000	0.000	0.000	0.000
41	A	49	LYS	1	0.777	0.872	54.513	0.006	0.006	0.000	0.000	0.000	0.000
42	A	50	GLN	0	0.023	0.007	55.438	0.001	0.001	0.000	0.000	0.000	0.000
43	A	51	GLU	-1	-0.789	-0.885	58.238	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	52	VAL	0	-0.023	-0.012	58.775	0.000	0.000	0.000	0.000	0.000	0.000
45	A	53	GLU	-1	-0.842	-0.896	60.256	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.867	0.921	59.720	0.007	0.007	0.000	0.000	0.000	0.000
47	A	55	ALA	0	0.043	0.023	64.047	0.000	0.000	0.000	0.000	0.000	0.000
48	A	56	ILE	0	-0.030	-0.019	63.694	0.000	0.000	0.000	0.000	0.000	0.000
49	A	57	GLU	-1	-0.852	-0.921	66.748	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	58	GLU	-1	-0.863	-0.918	68.444	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	59	MET	0	-0.007	-0.015	67.377	0.000	0.000	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.837	0.905	71.236	0.003	0.003	0.000	0.000	0.000	0.000
53	A	61	LYS	1	0.860	0.908	70.512	0.004	0.004	0.000	0.000	0.000	0.000
54	A	62	LEU	0	0.006	0.004	73.248	0.000	0.000	0.000	0.000	0.000	0.000
55	A	63	TYR	0	-0.003	0.005	75.881	0.000	0.000	0.000	0.000	0.000	0.000
56	A	64	ASP	-1	-0.787	-0.888	77.145	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.894	-0.937	78.946	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	66	ALA	0	0.040	0.021	80.583	0.000	0.000	0.000	0.000	0.000	0.000
59	A	67	LYS	1	0.825	0.903	81.838	0.003	0.003	0.000	0.000	0.000	0.000
60	A	68	LYS	1	0.945	0.972	80.319	0.003	0.003	0.000	0.000	0.000	0.000
61	A	69	LYS	1	0.898	0.939	85.343	0.008	0.008	0.000	0.000	0.000	0.000
62	A	70	ILE	0	0.013	-0.007	84.557	0.000	0.000	0.000	0.000	0.000	0.000
63	A	71	GLU	-1	-0.822	-0.894	87.065	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	72	GLN	0	0.030	0.008	89.357	0.000	0.000	0.000	0.000	0.000	0.000
65	A	73	MET	0	-0.033	0.004	88.741	0.000	0.000	0.000	0.000	0.000	0.000
66	A	74	ILE	0	0.016	0.011	89.661	0.000	0.000	0.000	0.000	0.000	0.000
67	A	75	GLN	0	-0.010	0.009	93.501	0.000	0.000	0.000	0.000	0.000	0.000
68	A	76	GLN	0	-0.017	-0.018	93.576	0.000	0.000	0.000	0.000	0.000	0.000
69	A	77	ILE	0	0.000	0.007	94.335	0.000	0.000	0.000	0.000	0.000	0.000
70	A	78	LYS	1	0.892	0.931	93.974	0.003	0.003	0.000	0.000	0.000	0.000
71	A	79	GLN	0	-0.019	0.004	99.018	0.000	0.000	0.000	0.000	0.000	0.000
72	A	80	GLY	0	0.010	0.003	101.492	0.000	0.000	0.000	0.000	0.000	0.000
73	A	81	GLY	0	0.024	0.000	102.135	0.000	0.000	0.000	0.000	0.000	0.000
74	A	82	ASP	-1	-0.787	-0.885	104.568	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	83	LYS	1	0.881	0.930	99.376	0.008	0.008	0.000	0.000	0.000	0.000
76	A	84	GLN	0	-0.042	-0.028	101.288	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	85	LYS	1	0.870	0.946	100.084	0.005	0.005	0.000	0.000	0.000	0.000
78	A	86	MET	0	-0.016	-0.001	98.426	0.000	0.000	0.000	0.000	0.000	0.000
79	A	87	GLU	-1	-0.801	-0.901	96.735	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	88	GLU	-1	-0.750	-0.854	95.399	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	89	LEU	0	-0.049	-0.023	94.321	0.000	0.000	0.000	0.000	0.000	0.000
82	A	90	LEU	0	-0.015	-0.004	92.227	0.000	0.000	0.000	0.000	0.000	0.000
83	A	91	LYS	1	0.809	0.911	90.790	0.010	0.010	0.000	0.000	0.000	0.000
84	A	92	ARG	1	0.868	0.902	89.887	0.007	0.007	0.000	0.000	0.000	0.000
85	A	93	ALA	0	-0.012	-0.010	88.126	0.000	0.000	0.000	0.000	0.000	0.000
86	A	94	LYS	1	0.962	0.971	86.232	0.012	0.012	0.000	0.000	0.000	0.000
87	A	95	GLU	-1	-0.827	-0.898	85.120	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	96	GLU	-1	-0.810	-0.890	83.673	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	97	MET	0	0.009	0.010	81.380	0.000	0.000	0.000	0.000	0.000	0.000
90	A	98	LYS	1	0.850	0.912	79.547	0.016	0.016	0.000	0.000	0.000	0.000
91	A	99	LYS	1	0.876	0.938	79.497	0.009	0.009	0.000	0.000	0.000	0.000
92	A	100	VAL	0	0.003	-0.003	76.705	0.000	0.000	0.000	0.000	0.000	0.000
93	A	101	LYS	1	0.870	0.933	73.677	0.016	0.016	0.000	0.000	0.000	0.000
94	A	102	ASP	-1	-0.782	-0.870	74.759	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	103	LYS	1	0.759	0.870	73.928	0.009	0.009	0.000	0.000	0.000	0.000
96	A	104	MET	0	-0.019	-0.007	71.605	0.000	0.000	0.000	0.000	0.000	0.000
97	A	105	GLU	-1	-0.896	-0.947	70.137	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	106	LYS	1	0.946	0.975	69.108	0.015	0.015	0.000	0.000	0.000	0.000
99	A	107	LEU	0	-0.051	-0.022	67.128	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	108	LEU	0	-0.013	-0.005	65.602	0.000	0.000	0.000	0.000	0.000	0.000
101	A	109	GLU	-1	-0.887	-0.943	64.295	-0.028	-0.028	0.000	0.000	0.000	0.000
102	A	110	LYS	1	0.814	0.905	63.400	0.013	0.013	0.000	0.000	0.000	0.000
103	A	111	LEU	0	0.001	-0.001	60.935	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	112	LYS	1	0.890	0.958	59.677	0.026	0.026	0.000	0.000	0.000	0.000
105	A	113	GLN	0	0.048	0.014	58.804	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	114	ILE	0	0.045	0.031	56.744	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	115	MET	0	-0.058	-0.018	52.558	0.000	0.000	0.000	0.000	0.000	0.000
108	A	116	GLN	0	-0.008	0.001	53.957	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	117	GLU	-1	-0.864	-0.928	53.142	-0.031	-0.031	0.000	0.000	0.000	0.000
110	A	118	ALA	0	0.011	-0.011	51.286	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	119	LYN	0	0.025	0.037	49.511	0.000	0.000	0.000	0.000	0.000	0.000
112	A	120	GLN	0	-0.004	-0.011	48.136	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	121	LYS	1	0.772	0.886	47.394	0.023	0.023	0.000	0.000	0.000	0.000
114	A	122	MET	0	-0.033	-0.007	44.632	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	123	GLU	-1	-0.839	-0.918	43.291	-0.057	-0.057	0.000	0.000	0.000	0.000
116	A	124	LYS	1	0.902	0.958	42.723	0.046	0.046	0.000	0.000	0.000	0.000
117	A	125	LEU	0	0.002	0.001	40.765	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	126	LEU	0	0.028	0.015	38.874	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	127	LYS	1	0.922	0.975	38.060	0.081	0.081	0.000	0.000	0.000	0.000
120	A	128	GLN	0	0.049	0.016	37.296	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	129	LEU	0	0.025	0.011	34.515	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	130	LYS	1	0.895	0.944	32.964	0.085	0.085	0.000	0.000	0.000	0.000
123	A	131	GLU	-1	-0.820	-0.883	32.370	-0.153	-0.153	0.000	0.000	0.000	0.000
124	A	132	GLU	-1	-0.808	-0.885	31.633	-0.115	-0.115	0.000	0.000	0.000	0.000
125	A	133	MET	0	0.007	0.005	27.548	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	134	LYS	1	0.847	0.899	27.555	0.142	0.142	0.000	0.000	0.000	0.000
127	A	135	LYS	1	0.841	0.901	27.379	0.097	0.097	0.000	0.000	0.000	0.000
128	A	136	MET	0	-0.024	-0.009	23.969	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	137	LYS	1	0.853	0.897	21.504	0.358	0.358	0.000	0.000	0.000	0.000
130	A	138	GLU	-1	-0.885	-0.954	22.462	-0.348	-0.348	0.000	0.000	0.000	0.000
131	A	139	LYS	1	0.832	0.930	22.274	0.102	0.102	0.000	0.000	0.000	0.000
132	A	140	MET	0	-0.024	-0.002	18.823	-0.040	-0.040	0.000	0.000	0.000	0.000
133	A	141	GLU	-1	-0.793	-0.873	17.850	-0.563	-0.563	0.000	0.000	0.000	0.000
134	A	142	LYS	1	0.870	0.930	18.479	0.289	0.289	0.000	0.000	0.000	0.000
135	A	143	LEU	0	-0.004	0.007	15.291	-0.058	-0.058	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.022	0.000	12.646	-0.145	-0.145	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.849	0.924	13.845	0.379	0.379	0.000	0.000	0.000	0.000
138	A	146	GLU	-1	-0.805	-0.887	14.384	-0.556	-0.556	0.000	0.000	0.000	0.000
139	A	147	MET	0	-0.026	-0.011	8.986	-0.064	-0.064	0.000	0.000	0.000	0.000
140	A	148	LYS	1	0.862	0.913	10.054	0.914	0.914	0.000	0.000	0.000	0.000
141	A	149	GLN	0	-0.007	0.010	12.124	-0.037	-0.037	0.000	0.000	0.000	0.000
142	A	150	ARG	1	0.888	0.933	9.441	0.691	0.691	0.000	0.000	0.000	0.000
143	A	151	MET	0	-0.032	-0.005	7.810	-0.236	-0.236	0.000	0.000	0.000	0.000
144	A	152	GLU	-1	-0.811	-0.885	8.983	-1.210	-1.210	0.000	0.000	0.000	0.000
145	A	153	GLU	-1	-0.924	-0.964	10.468	-0.962	-0.962	0.000	0.000	0.000	0.000
146	A	154	VAL	0	-0.019	-0.025	4.575	-0.142	-0.046	-0.001	-0.007	-0.088	0.000
147	A	155	LYS	1	0.890	0.933	7.816	1.575	1.575	0.000	0.000	0.000	0.000
148	A	156	LYS	1	0.872	0.939	10.121	1.142	1.142	0.000	0.000	0.000	0.000
149	A	157	LYS	1	0.833	0.895	9.744	1.071	1.071	0.000	0.000	0.000	0.000
150	A	158	MET	0	-0.043	0.002	6.347	0.232	0.232	0.000	0.000	0.000	0.000
151	A	159	ASP	-1	-0.914	-0.948	9.078	-1.272	-1.272	0.000	0.000	0.000	0.000
152	A	160	GLY	0	0.003	0.001	9.664	0.206	0.206	0.000	0.000	0.000	0.000
153	A	161	ASP	-1	-0.859	-0.935	5.598	-2.335	-2.335	0.000	0.000	0.000	0.000
154	A	162	ASP	-1	-0.892	-0.942	7.308	-1.433	-1.433	0.000	0.000	0.000	0.000
155	A	163	GLU	-1	-0.803	-0.892	7.358	0.126	0.126	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.013	-0.012	2.543	-2.112	-0.241	0.744	-0.606	-2.008	-0.002
157	A	165	LEU	0	0.017	0.008	4.088	-2.356	-1.932	0.010	-0.080	-0.353	0.000
158	A	166	GLU	-1	-0.752	-0.861	6.132	-2.784	-2.784	0.000	0.000	0.000	0.000
159	A	167	LYS	1	0.794	0.877	2.490	-4.393	-1.981	3.086	-1.420	-4.079	0.008
160	A	168	ILE	0	-0.010	0.020	1.797	-23.331	-23.222	12.498	-5.861	-6.745	-0.065
161	A	169	LYS	1	0.817	0.878	3.252	4.116	3.985	0.034	0.255	-0.157	0.000
162	A	170	LYS	1	0.919	0.966	5.494	1.914	1.914	0.000	0.000	0.000	0.000
163	A	171	ASN	0	-0.009	-0.011	2.570	-1.607	-0.535	1.156	-0.808	-1.421	0.003
164	A	172	ILE	0	0.025	0.011	5.518	1.131	1.131	0.000	0.000	0.000	0.000
165	A	173	ASP	-1	-0.772	-0.874	8.314	-0.718	-0.718	0.000	0.000	0.000	0.000
166	A	174	ASP	-1	-0.869	-0.919	8.361	-0.125	-0.125	0.000	0.000	0.000	0.000
167	A	175	LEU	0	0.030	-0.001	8.271	0.252	0.252	0.000	0.000	0.000	0.000
168	A	176	LYS	1	0.877	0.935	11.268	0.974	0.974	0.000	0.000	0.000	0.000
169	A	177	LYS	1	0.860	0.921	12.098	0.582	0.582	0.000	0.000	0.000	0.000
170	A	178	ILE	0	-0.008	0.009	12.752	0.078	0.078	0.000	0.000	0.000	0.000
171	A	179	ALA	0	0.044	0.022	15.423	0.061	0.061	0.000	0.000	0.000	0.000
172	A	180	GLU	-1	-0.809	-0.908	17.487	-0.335	-0.335	0.000	0.000	0.000	0.000
173	A	181	ASP	-1	-0.839	-0.908	18.373	-0.071	-0.071	0.000	0.000	0.000	0.000
174	A	182	LEU	0	-0.030	-0.011	18.205	0.039	0.039	0.000	0.000	0.000	0.000
175	A	183	ILE	0	0.000	-0.004	20.660	0.023	0.023	0.000	0.000	0.000	0.000
176	A	184	LYS	1	0.814	0.906	23.189	0.209	0.209	0.000	0.000	0.000	0.000
177	A	185	LYS	1	0.936	0.967	21.002	0.092	0.092	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.004	0.011	25.739	0.018	0.018	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.830	-0.908	27.598	-0.163	-0.163	0.000	0.000	0.000	0.000
180	A	188	GLU	-1	-0.919	-0.962	27.391	-0.086	-0.086	0.000	0.000	0.000	0.000
181	A	189	ASN	0	-0.016	-0.016	29.201	0.018	0.018	0.000	0.000	0.000	0.000
182	A	190	ILE	0	-0.015	-0.005	31.364	0.007	0.007	0.000	0.000	0.000	0.000
183	A	191	LYS	1	0.829	0.896	31.319	0.133	0.133	0.000	0.000	0.000	0.000
184	A	192	GLU	-1	-0.762	-0.848	34.695	-0.030	-0.030	0.000	0.000	0.000	0.000
185	A	193	ALA	0	0.010	-0.011	36.033	0.005	0.005	0.000	0.000	0.000	0.000
186	A	194	LYS	1	0.784	0.869	37.942	0.069	0.069	0.000	0.000	0.000	0.000
187	A	195	LYS	1	0.852	0.916	38.638	0.036	0.036	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.013	-0.006	38.847	0.004	0.004	0.000	0.000	0.000	0.000
189	A	197	ALA	0	0.045	0.008	42.156	0.003	0.003	0.000	0.000	0.000	0.000
190	A	198	GLU	-1	-0.790	-0.879	43.266	-0.055	-0.055	0.000	0.000	0.000	0.000
191	A	199	GLN	0	-0.028	-0.017	45.321	0.004	0.004	0.000	0.000	0.000	0.000
192	A	200	LEU	0	-0.001	0.002	45.111	0.003	0.003	0.000	0.000	0.000	0.000
193	A	201	VAL	0	0.048	0.014	48.235	0.002	0.002	0.000	0.000	0.000	0.000
194	A	202	LYS	1	0.923	0.972	49.820	0.027	0.027	0.000	0.000	0.000	0.000
195	A	203	ARG	1	0.896	0.934	50.722	0.015	0.015	0.000	0.000	0.000	0.000
196	A	204	ALA	0	0.039	0.027	52.595	0.002	0.002	0.000	0.000	0.000	0.000
197	A	205	LYS	1	0.916	0.926	52.200	0.039	0.039	0.000	0.000	0.000	0.000
198	A	206	GLN	0	-0.018	0.000	55.041	0.002	0.002	0.000	0.000	0.000	0.000
199	A	207	LEU	0	0.006	0.014	55.711	0.001	0.001	0.000	0.000	0.000	0.000
200	A	208	ILE	0	0.047	0.020	57.463	0.001	0.001	0.000	0.000	0.000	0.000
201	A	209	GLU	-1	-0.836	-0.903	60.423	-0.023	-0.023	0.000	0.000	0.000	0.000
202	A	210	LYS	1	0.837	0.910	61.669	0.011	0.011	0.000	0.000	0.000	0.000
203	A	211	ALA	0	0.062	0.026	63.167	0.001	0.001	0.000	0.000	0.000	0.000
204	A	212	LYS	1	0.879	0.915	64.493	0.023	0.023	0.000	0.000	0.000	0.000
205	A	213	GLN	0	0.015	0.017	66.401	0.001	0.001	0.000	0.000	0.000	0.000
206	A	214	VAL	0	-0.052	-0.021	67.285	0.001	0.001	0.000	0.000	0.000	0.000
207	A	215	ALA	0	0.054	0.023	69.508	0.001	0.001	0.000	0.000	0.000	0.000
208	A	216	GLU	-1	-0.802	-0.907	71.164	-0.015	-0.015	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.806	-0.873	72.642	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	218	LEU	0	-0.065	-0.021	72.736	0.001	0.001	0.000	0.000	0.000	0.000
211	A	219	ILE	0	0.051	0.015	75.570	0.000	0.000	0.000	0.000	0.000	0.000
212	A	220	LYS	1	0.852	0.906	77.130	0.010	0.010	0.000	0.000	0.000	0.000
213	A	221	LYS	1	0.883	0.936	75.106	0.008	0.008	0.000	0.000	0.000	0.000
214	A	222	ILE	0	-0.031	-0.007	79.835	0.001	0.001	0.000	0.000	0.000	0.000
215	A	223	LEU	0	0.029	0.006	80.348	0.000	0.000	0.000	0.000	0.000	0.000
216	A	224	GLN	0	0.046	0.033	80.767	0.000	0.000	0.000	0.000	0.000	0.000
217	A	225	LEU	0	0.007	0.009	83.532	0.001	0.001	0.000	0.000	0.000	0.000
218	A	226	ILE	0	0.015	-0.001	85.347	0.000	0.000	0.000	0.000	0.000	0.000
219	A	227	GLU	-1	-0.892	-0.952	85.217	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	228	LYS	1	0.849	0.923	87.246	0.007	0.007	0.000	0.000	0.000	0.000
221	A	229	ALA	0	-0.003	0.000	90.530	0.000	0.000	0.000	0.000	0.000	0.000
222	A	230	LYS	1	0.861	0.910	92.153	0.009	0.009	0.000	0.000	0.000	0.000
223	A	231	GLU	-1	-0.847	-0.917	92.117	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	232	ILE	0	-0.055	-0.024	93.525	0.000	0.000	0.000	0.000	0.000	0.000
225	A	233	ALA	0	0.026	0.001	96.471	0.000	0.000	0.000	0.000	0.000	0.000
226	A	234	GLU	-1	-0.829	-0.899	96.980	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	235	LYS	1	0.819	0.894	95.929	0.006	0.006	0.000	0.000	0.000	0.000
228	A	236	VAL	0	0.002	0.007	100.774	0.000	0.000	0.000	0.000	0.000	0.000
229	A	237	LEU	0	-0.010	-0.013	102.326	0.000	0.000	0.000	0.000	0.000	0.000
230	A	238	LYS	1	0.872	0.946	103.733	0.005	0.005	0.000	0.000	0.000	0.000
231	A	239	GLY	0	-0.007	0.013	105.548	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:TYR)