FMO DATABASE

FMODB ID: 9RVM2

Calculation Name: 4AAA-A-Xray547

Preferred Name: Cyclin-dependent kinase-like 2

Target Type: SINGLE PROTEIN

Ligand Name: 5-amino-3-{[4-(aminosulfonyl)phenyl]amino}-n-(2,6-difluorophenyl)-1h-1,2,4-triazole-1-carbothioamide | 1,2-ethanediol

Ligand 3-letter code: DKI | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4AAA

Chain ID: A

ChEMBL ID: CHEMBL5728

UniProt ID: Q92772

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	295
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4435343.022232
FMO2-HF: Nuclear repulsion	4313168.509051
FMO2-HF: Total energy	-122174.513181
FMO2-MP2: Total energy	-122524.733193

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:LEU)

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

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.
53.748	62.038	6.844	-3.885	-11.251	-0.032

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.807 / q_NPA : 0.897

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	-2	PHE	0	-0.010	0.001	2.547	-5.989	-2.151	4.001	-2.541	-5.299	-0.027
4	A	-1	GLN	0	0.033	0.013	4.333	-0.313	-0.276	0.000	-0.014	-0.023	0.000
54	A	49	MET	0	-0.080	-0.055	2.451	-3.013	-2.113	1.093	-0.334	-1.660	0.001
55	A	50	ARG	1	0.920	0.968	4.105	19.755	19.903	-0.001	-0.010	-0.137	0.000
57	A	52	ILE	0	-0.007	-0.007	2.368	-2.713	-1.706	1.371	-0.406	-1.972	-0.005
58	A	53	LYS	1	0.813	0.902	5.191	32.138	32.249	-0.001	-0.005	-0.105	0.000
61	A	56	LYS	1	0.879	0.948	2.660	50.915	51.714	0.140	-0.244	-0.695	0.001
74	A	69	VAL	0	0.006	0.005	2.861	-0.298	0.544	0.219	-0.180	-0.881	-0.001
75	A	70	CYS	0	-0.023	0.021	5.011	-2.139	-2.107	-0.001	-0.002	-0.029	0.000
81	A	76	TRP	0	-0.028	-0.029	3.771	-4.203	-3.627	0.023	-0.149	-0.450	-0.001
5	A	0	SER	0	0.054	0.014	7.467	0.853	0.853	0.000	0.000	0.000	0.000
6	A	1	MET	0	0.031	-0.007	10.900	-0.014	-0.014	0.000	0.000	0.000	0.000
7	A	2	GLU	-1	-0.963	-0.974	12.898	-16.089	-16.089	0.000	0.000	0.000	0.000
8	A	3	LYS	1	0.860	0.934	10.655	23.742	23.742	0.000	0.000	0.000	0.000
9	A	4	TYR	0	-0.056	-0.061	11.896	0.800	0.800	0.000	0.000	0.000	0.000
10	A	5	GLU	-1	-0.904	-0.955	17.309	-11.984	-11.984	0.000	0.000	0.000	0.000
11	A	6	ASN	0	-0.009	-0.023	19.208	-0.646	-0.646	0.000	0.000	0.000	0.000
12	A	7	LEU	0	-0.026	-0.018	21.504	0.430	0.430	0.000	0.000	0.000	0.000
13	A	8	GLY	0	0.043	0.029	22.845	0.514	0.514	0.000	0.000	0.000	0.000
14	A	9	LEU	0	-0.056	-0.021	21.338	-0.667	-0.667	0.000	0.000	0.000	0.000
15	A	10	VAL	0	-0.010	-0.014	19.607	0.299	0.299	0.000	0.000	0.000	0.000
16	A	11	GLY	0	0.092	0.057	22.655	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	12	GLU	-1	-0.917	-0.952	26.109	-10.029	-10.029	0.000	0.000	0.000	0.000
18	A	13	GLY	0	-0.027	-0.013	24.966	0.237	0.237	0.000	0.000	0.000	0.000
19	A	14	SER	0	-0.046	-0.031	25.719	-0.186	-0.186	0.000	0.000	0.000	0.000
20	A	15	TYR	0	-0.006	-0.021	21.066	-0.057	-0.057	0.000	0.000	0.000	0.000
21	A	16	GLY	0	0.014	0.013	21.069	-0.557	-0.557	0.000	0.000	0.000	0.000
22	A	17	MET	0	-0.089	-0.052	18.191	-0.075	-0.075	0.000	0.000	0.000	0.000
23	A	18	VAL	0	0.010	-0.002	16.574	-1.039	-1.039	0.000	0.000	0.000	0.000
24	A	19	MET	0	-0.053	-0.017	15.265	0.714	0.714	0.000	0.000	0.000	0.000
25	A	20	LYS	1	0.971	1.016	17.703	10.850	10.850	0.000	0.000	0.000	0.000
26	A	21	CYS	0	-0.048	-0.029	17.166	0.239	0.239	0.000	0.000	0.000	0.000
27	A	22	ARG	1	0.952	0.993	19.301	11.692	11.692	0.000	0.000	0.000	0.000
28	A	23	ASN	0	-0.005	-0.003	14.950	0.184	0.184	0.000	0.000	0.000	0.000
29	A	24	LYS	1	0.877	0.925	18.218	14.602	14.602	0.000	0.000	0.000	0.000
30	A	25	ASP	-1	-0.901	-0.938	17.192	-15.692	-15.692	0.000	0.000	0.000	0.000
31	A	26	THR	0	-0.071	-0.053	18.096	0.240	0.240	0.000	0.000	0.000	0.000
32	A	27	GLY	0	0.023	0.018	20.753	0.361	0.361	0.000	0.000	0.000	0.000
33	A	28	ARG	1	0.943	0.972	18.513	14.930	14.930	0.000	0.000	0.000	0.000
34	A	29	ILE	0	0.006	0.004	19.610	-0.266	-0.266	0.000	0.000	0.000	0.000
35	A	30	VAL	0	-0.004	-0.007	14.708	-0.374	-0.374	0.000	0.000	0.000	0.000
36	A	31	ALA	0	0.053	0.031	15.969	0.808	0.808	0.000	0.000	0.000	0.000
37	A	32	ILE	0	-0.050	-0.027	11.702	-1.427	-1.427	0.000	0.000	0.000	0.000
38	A	33	LYS	1	0.979	0.989	12.276	18.635	18.635	0.000	0.000	0.000	0.000
39	A	34	LYS	1	0.841	0.896	11.314	14.452	14.452	0.000	0.000	0.000	0.000
40	A	35	PHE	0	-0.025	-0.004	6.068	-0.501	-0.501	0.000	0.000	0.000	0.000
41	A	36	LEU	0	0.025	0.011	7.368	0.305	0.305	0.000	0.000	0.000	0.000
42	A	37	GLU	-1	-0.758	-0.854	10.225	-16.234	-16.234	0.000	0.000	0.000	0.000
43	A	38	SER	0	0.029	-0.016	12.331	-0.203	-0.203	0.000	0.000	0.000	0.000
44	A	39	ASP	-1	-0.755	-0.855	7.787	-29.207	-29.207	0.000	0.000	0.000	0.000
45	A	40	ASP	-1	-0.783	-0.879	9.787	-19.605	-19.605	0.000	0.000	0.000	0.000
46	A	41	ASP	-1	-0.783	-0.885	12.713	-17.608	-17.608	0.000	0.000	0.000	0.000
47	A	42	LYS	1	0.786	0.857	10.599	20.553	20.553	0.000	0.000	0.000	0.000
48	A	43	MET	0	-0.009	0.010	11.402	-1.274	-1.274	0.000	0.000	0.000	0.000
49	A	44	VAL	0	0.075	0.027	10.970	-1.234	-1.234	0.000	0.000	0.000	0.000
50	A	45	LYS	1	0.878	0.957	5.301	32.394	32.394	0.000	0.000	0.000	0.000
51	A	46	LYS	1	0.938	0.955	6.406	18.143	18.143	0.000	0.000	0.000	0.000
52	A	47	ILE	0	-0.035	0.007	8.207	-0.620	-0.620	0.000	0.000	0.000	0.000
53	A	48	ALA	0	0.125	0.060	6.011	-1.064	-1.064	0.000	0.000	0.000	0.000
56	A	51	GLU	-1	-0.819	-0.901	7.037	-21.729	-21.729	0.000	0.000	0.000	0.000
59	A	54	LEU	0	0.028	0.012	6.267	0.737	0.737	0.000	0.000	0.000	0.000
60	A	55	LEU	0	0.062	0.020	8.304	0.716	0.716	0.000	0.000	0.000	0.000
62	A	57	GLN	0	0.002	0.014	8.590	-2.042	-2.042	0.000	0.000	0.000	0.000
63	A	58	LEU	0	0.014	0.017	11.676	1.258	1.258	0.000	0.000	0.000	0.000
64	A	59	ARG	1	0.793	0.896	9.419	23.518	23.518	0.000	0.000	0.000	0.000
65	A	60	HIS	0	0.081	0.031	15.623	0.152	0.152	0.000	0.000	0.000	0.000
66	A	61	GLU	-1	-0.793	-0.893	19.186	-13.532	-13.532	0.000	0.000	0.000	0.000
67	A	62	ASN	0	-0.001	-0.003	21.733	0.353	0.353	0.000	0.000	0.000	0.000
68	A	63	LEU	0	-0.055	-0.019	16.689	0.080	0.080	0.000	0.000	0.000	0.000
69	A	64	VAL	0	0.011	0.018	15.423	-0.159	-0.159	0.000	0.000	0.000	0.000
70	A	65	ASN	0	0.000	-0.016	13.932	-2.322	-2.322	0.000	0.000	0.000	0.000
71	A	66	LEU	0	-0.042	-0.015	6.987	-0.584	-0.584	0.000	0.000	0.000	0.000
72	A	67	LEU	0	-0.027	0.002	10.601	-1.137	-1.137	0.000	0.000	0.000	0.000
73	A	68	GLU	-1	-0.788	-0.875	6.824	-27.602	-27.602	0.000	0.000	0.000	0.000
76	A	71	LYS	1	0.810	0.899	6.094	28.470	28.470	0.000	0.000	0.000	0.000
77	A	72	LYS	1	0.980	0.990	7.936	18.645	18.645	0.000	0.000	0.000	0.000
78	A	73	LYS	1	0.946	0.967	11.691	15.821	15.821	0.000	0.000	0.000	0.000
79	A	74	LYS	1	0.878	0.913	11.089	17.196	17.196	0.000	0.000	0.000	0.000
80	A	75	ARG	1	0.861	0.950	10.250	15.238	15.238	0.000	0.000	0.000	0.000
82	A	77	TYR	0	0.029	0.002	7.188	2.241	2.241	0.000	0.000	0.000	0.000
83	A	78	LEU	0	0.008	0.019	6.291	-3.328	-3.328	0.000	0.000	0.000	0.000
84	A	79	VAL	0	-0.012	-0.007	8.615	1.877	1.877	0.000	0.000	0.000	0.000
85	A	80	PHE	0	0.069	0.016	10.748	-1.682	-1.682	0.000	0.000	0.000	0.000
86	A	81	GLU	-1	-0.808	-0.909	13.407	-15.127	-15.127	0.000	0.000	0.000	0.000
87	A	82	PHE	0	-0.026	-0.017	16.722	0.067	0.067	0.000	0.000	0.000	0.000
88	A	83	VAL	0	-0.012	-0.005	19.558	0.119	0.119	0.000	0.000	0.000	0.000
89	A	84	ASP	-1	-0.858	-0.949	22.246	-11.061	-11.061	0.000	0.000	0.000	0.000
90	A	85	HIS	1	0.798	0.932	25.662	10.177	10.177	0.000	0.000	0.000	0.000
91	A	86	THR	0	-0.023	-0.016	25.380	-0.394	-0.394	0.000	0.000	0.000	0.000
92	A	87	ILE	0	0.027	0.000	27.733	0.246	0.246	0.000	0.000	0.000	0.000
93	A	88	LEU	0	0.019	0.006	29.114	0.294	0.294	0.000	0.000	0.000	0.000
94	A	89	ASP	-1	-0.790	-0.879	29.413	-9.582	-9.582	0.000	0.000	0.000	0.000
95	A	90	ASP	-1	-0.830	-0.900	32.422	-8.862	-8.862	0.000	0.000	0.000	0.000
96	A	91	LEU	0	0.001	-0.012	34.123	0.260	0.260	0.000	0.000	0.000	0.000
97	A	92	GLU	-1	-0.974	-0.968	35.202	-8.037	-8.037	0.000	0.000	0.000	0.000
98	A	93	LEU	0	-0.069	-0.025	36.980	0.223	0.223	0.000	0.000	0.000	0.000
99	A	94	PHE	0	-0.070	-0.040	38.519	0.258	0.258	0.000	0.000	0.000	0.000
100	A	95	PRO	0	0.040	0.020	40.140	-0.024	-0.024	0.000	0.000	0.000	0.000
101	A	96	ASN	0	-0.076	-0.044	41.143	0.122	0.122	0.000	0.000	0.000	0.000
102	A	97	GLY	0	-0.009	0.021	40.137	0.084	0.084	0.000	0.000	0.000	0.000
103	A	98	LEU	0	-0.039	-0.030	35.008	0.039	0.039	0.000	0.000	0.000	0.000
104	A	99	ASP	-1	-0.811	-0.920	39.714	-7.199	-7.199	0.000	0.000	0.000	0.000
105	A	100	TYR	0	0.009	0.002	39.827	-0.162	-0.162	0.000	0.000	0.000	0.000
106	A	101	GLN	0	0.009	0.002	38.813	-0.233	-0.233	0.000	0.000	0.000	0.000
107	A	102	VAL	0	-0.006	0.003	35.284	-0.242	-0.242	0.000	0.000	0.000	0.000
108	A	103	VAL	0	0.022	0.018	35.262	-0.312	-0.312	0.000	0.000	0.000	0.000
109	A	104	GLN	0	-0.057	-0.038	35.343	-0.190	-0.190	0.000	0.000	0.000	0.000
110	A	105	LYS	1	0.829	0.898	33.490	8.205	8.205	0.000	0.000	0.000	0.000
111	A	106	TYR	0	-0.050	-0.045	30.875	-0.469	-0.469	0.000	0.000	0.000	0.000
112	A	107	LEU	0	0.014	0.002	30.351	-0.358	-0.358	0.000	0.000	0.000	0.000
113	A	108	PHE	0	0.021	0.014	30.969	-0.264	-0.264	0.000	0.000	0.000	0.000
114	A	109	GLN	0	0.014	-0.004	27.195	-0.629	-0.629	0.000	0.000	0.000	0.000
115	A	110	ILE	0	0.002	0.005	26.348	-0.508	-0.508	0.000	0.000	0.000	0.000
116	A	111	ILE	0	0.007	-0.008	26.293	-0.395	-0.395	0.000	0.000	0.000	0.000
117	A	112	ASN	0	0.021	0.017	26.253	-0.184	-0.184	0.000	0.000	0.000	0.000
118	A	113	GLY	0	0.006	0.010	22.681	-0.395	-0.395	0.000	0.000	0.000	0.000
119	A	114	ILE	0	0.015	-0.001	22.161	-0.601	-0.601	0.000	0.000	0.000	0.000
120	A	115	GLY	0	0.024	0.015	23.908	-0.160	-0.160	0.000	0.000	0.000	0.000
121	A	116	PHE	0	0.006	0.002	17.413	-0.228	-0.228	0.000	0.000	0.000	0.000
122	A	117	CYS	0	-0.044	-0.005	19.441	-0.655	-0.655	0.000	0.000	0.000	0.000
123	A	118	HIS	0	-0.042	-0.039	20.747	0.013	0.013	0.000	0.000	0.000	0.000
124	A	119	SER	0	-0.074	-0.036	22.460	0.137	0.137	0.000	0.000	0.000	0.000
125	A	120	HIS	0	-0.024	-0.008	17.823	-0.293	-0.293	0.000	0.000	0.000	0.000
126	A	121	ASN	0	-0.084	-0.054	18.803	-0.056	-0.056	0.000	0.000	0.000	0.000
127	A	122	ILE	0	-0.029	-0.003	15.655	-0.248	-0.248	0.000	0.000	0.000	0.000
128	A	123	ILE	0	0.002	-0.007	19.254	0.556	0.556	0.000	0.000	0.000	0.000
129	A	124	HIS	0	-0.041	-0.027	19.621	-0.372	-0.372	0.000	0.000	0.000	0.000
130	A	125	ARG	1	0.777	0.878	19.351	12.532	12.532	0.000	0.000	0.000	0.000
131	A	126	ASP	-1	-0.844	-0.906	21.721	-11.457	-11.457	0.000	0.000	0.000	0.000
132	A	127	ILE	0	0.003	0.011	23.703	-0.106	-0.106	0.000	0.000	0.000	0.000
133	A	128	LYS	1	0.885	0.928	23.341	11.744	11.744	0.000	0.000	0.000	0.000
134	A	129	PRO	0	0.046	0.017	26.258	-0.383	-0.383	0.000	0.000	0.000	0.000
135	A	130	GLU	-1	-0.801	-0.869	24.337	-10.892	-10.892	0.000	0.000	0.000	0.000
136	A	131	ASN	0	-0.051	-0.030	21.229	-0.110	-0.110	0.000	0.000	0.000	0.000
137	A	132	ILE	0	-0.003	0.006	22.384	-0.535	-0.535	0.000	0.000	0.000	0.000
138	A	133	LEU	0	0.032	0.006	19.996	0.274	0.274	0.000	0.000	0.000	0.000
139	A	134	VAL	0	0.016	0.000	24.312	-0.045	-0.045	0.000	0.000	0.000	0.000
140	A	135	SER	0	-0.019	-0.008	25.082	0.052	0.052	0.000	0.000	0.000	0.000
141	A	136	GLN	0	-0.032	-0.041	26.400	0.526	0.526	0.000	0.000	0.000	0.000
142	A	137	SER	0	-0.021	-0.002	27.836	0.219	0.219	0.000	0.000	0.000	0.000
143	A	138	GLY	0	0.045	0.034	29.918	0.160	0.160	0.000	0.000	0.000	0.000
144	A	139	VAL	0	-0.022	-0.005	24.722	0.081	0.081	0.000	0.000	0.000	0.000
145	A	140	VAL	0	-0.007	0.003	24.847	-0.211	-0.211	0.000	0.000	0.000	0.000
146	A	141	LYS	1	0.787	0.889	20.234	13.117	13.117	0.000	0.000	0.000	0.000
147	A	142	LEU	0	-0.005	0.006	20.871	0.039	0.039	0.000	0.000	0.000	0.000
148	A	143	CYS	0	-0.075	-0.036	17.615	-0.916	-0.916	0.000	0.000	0.000	0.000
149	A	144	ASP	-1	-0.915	-0.969	16.832	-13.571	-13.571	0.000	0.000	0.000	0.000
150	A	145	PHE	0	0.055	0.035	15.913	0.529	0.529	0.000	0.000	0.000	0.000
151	A	146	GLY	0	0.057	0.031	16.268	-0.634	-0.634	0.000	0.000	0.000	0.000
152	A	147	PHE	0	-0.131	-0.092	11.477	0.063	0.063	0.000	0.000	0.000	0.000
153	A	148	ALA	-1	-0.844	-0.898	11.116	-19.226	-19.226	0.000	0.000	0.000	0.000
154	A	161	GLU	-1	-0.888	-0.945	25.132	-10.661	-10.661	0.000	0.000	0.000	0.000
155	A	162	VAL	0	-0.013	-0.024	28.639	0.309	0.309	0.000	0.000	0.000	0.000
156	A	163	ALA	0	-0.031	-0.015	25.908	0.139	0.139	0.000	0.000	0.000	0.000
157	A	164	THR	0	0.007	0.006	27.851	0.147	0.147	0.000	0.000	0.000	0.000
158	A	165	ARG	1	0.818	0.910	29.024	8.638	8.638	0.000	0.000	0.000	0.000
159	A	166	TRP	0	-0.021	-0.005	31.460	-0.085	-0.085	0.000	0.000	0.000	0.000
160	A	167	TYR	0	-0.024	-0.039	29.257	0.061	0.061	0.000	0.000	0.000	0.000
161	A	168	ARG	1	0.888	0.945	25.402	10.080	10.080	0.000	0.000	0.000	0.000
162	A	169	ALA	0	0.043	0.025	30.804	0.248	0.248	0.000	0.000	0.000	0.000
163	A	170	PRO	0	0.026	0.001	32.781	-0.094	-0.094	0.000	0.000	0.000	0.000
164	A	171	GLU	-1	-0.755	-0.865	30.974	-8.867	-8.867	0.000	0.000	0.000	0.000
165	A	172	LEU	0	-0.045	-0.026	26.932	-0.078	-0.078	0.000	0.000	0.000	0.000
166	A	173	LEU	0	-0.022	0.007	30.522	-0.065	-0.065	0.000	0.000	0.000	0.000
167	A	174	VAL	0	-0.048	-0.015	33.353	0.179	0.179	0.000	0.000	0.000	0.000
168	A	175	GLY	0	-0.006	0.009	30.867	0.073	0.073	0.000	0.000	0.000	0.000
169	A	176	ASP	-1	-0.776	-0.868	31.564	-8.718	-8.718	0.000	0.000	0.000	0.000
170	A	177	VAL	0	-0.013	-0.020	28.561	-0.234	-0.234	0.000	0.000	0.000	0.000
171	A	178	LYS	1	0.885	0.943	28.432	8.337	8.337	0.000	0.000	0.000	0.000
172	A	179	TYR	0	0.006	0.022	23.168	-0.058	-0.058	0.000	0.000	0.000	0.000
173	A	180	GLY	0	0.058	0.016	26.430	-0.277	-0.277	0.000	0.000	0.000	0.000
174	A	181	LYS	1	0.860	0.918	23.990	11.771	11.771	0.000	0.000	0.000	0.000
175	A	182	ALA	0	0.058	0.041	27.312	0.000	0.000	0.000	0.000	0.000	0.000
176	A	183	VAL	0	-0.002	-0.001	26.185	0.225	0.225	0.000	0.000	0.000	0.000
177	A	184	ASP	-1	-0.705	-0.836	24.134	-11.660	-11.660	0.000	0.000	0.000	0.000
178	A	185	VAL	0	-0.009	0.007	27.449	0.072	0.072	0.000	0.000	0.000	0.000
179	A	186	TRP	0	0.037	0.021	30.862	0.287	0.287	0.000	0.000	0.000	0.000
180	A	187	ALA	0	0.007	0.005	28.376	0.200	0.200	0.000	0.000	0.000	0.000
181	A	188	ILE	0	0.003	-0.016	27.755	0.099	0.099	0.000	0.000	0.000	0.000
182	A	189	GLY	0	0.035	-0.013	31.185	0.190	0.190	0.000	0.000	0.000	0.000
183	A	190	CYS	0	-0.074	-0.027	33.106	0.255	0.255	0.000	0.000	0.000	0.000
184	A	191	LEU	0	-0.006	0.000	29.121	0.122	0.122	0.000	0.000	0.000	0.000
185	A	192	VAL	0	-0.032	0.002	33.829	0.111	0.111	0.000	0.000	0.000	0.000
186	A	193	THR	0	0.045	0.006	36.743	0.139	0.139	0.000	0.000	0.000	0.000
187	A	194	GLU	-1	-0.838	-0.879	34.361	-8.483	-8.483	0.000	0.000	0.000	0.000
188	A	195	MET	0	-0.020	-0.019	32.563	0.001	0.001	0.000	0.000	0.000	0.000
189	A	196	PHE	0	-0.003	-0.009	36.817	0.102	0.102	0.000	0.000	0.000	0.000
190	A	197	MET	0	-0.036	-0.011	40.319	0.216	0.216	0.000	0.000	0.000	0.000
191	A	198	GLY	0	0.013	0.020	39.253	0.126	0.126	0.000	0.000	0.000	0.000
192	A	199	GLU	-1	-0.816	-0.866	39.586	-6.909	-6.909	0.000	0.000	0.000	0.000
193	A	200	PRO	0	-0.006	0.000	35.610	-0.035	-0.035	0.000	0.000	0.000	0.000
194	A	201	LEU	0	0.012	0.012	37.015	0.177	0.177	0.000	0.000	0.000	0.000
195	A	202	PHE	0	-0.002	-0.022	36.668	0.246	0.246	0.000	0.000	0.000	0.000
196	A	203	PRO	0	0.054	0.030	36.589	-0.215	-0.215	0.000	0.000	0.000	0.000
197	A	204	GLY	0	0.028	0.025	37.054	0.088	0.088	0.000	0.000	0.000	0.000
198	A	205	ASP	-1	-0.866	-0.940	35.655	-7.682	-7.682	0.000	0.000	0.000	0.000
199	A	206	SER	0	-0.041	-0.045	35.231	-0.186	-0.186	0.000	0.000	0.000	0.000
200	A	207	ASP	-1	-0.872	-0.944	32.596	-8.726	-8.726	0.000	0.000	0.000	0.000
201	A	208	ILE	0	-0.025	-0.012	35.459	0.075	0.075	0.000	0.000	0.000	0.000
202	A	209	ASP	-1	-0.798	-0.901	39.170	-7.090	-7.090	0.000	0.000	0.000	0.000
203	A	210	GLN	0	-0.021	0.002	34.290	0.054	0.054	0.000	0.000	0.000	0.000
204	A	211	LEU	0	-0.003	-0.008	37.082	0.062	0.062	0.000	0.000	0.000	0.000
205	A	212	TYR	0	-0.030	-0.037	39.329	0.188	0.188	0.000	0.000	0.000	0.000
206	A	213	HIS	0	-0.017	-0.008	39.862	0.178	0.178	0.000	0.000	0.000	0.000
207	A	214	ILE	0	-0.029	0.001	35.947	0.068	0.068	0.000	0.000	0.000	0.000
208	A	215	MET	0	-0.041	-0.012	40.576	0.070	0.070	0.000	0.000	0.000	0.000
209	A	216	MET	0	0.025	0.020	43.609	0.155	0.155	0.000	0.000	0.000	0.000
210	A	217	CYS	0	-0.031	0.006	43.053	0.096	0.096	0.000	0.000	0.000	0.000
211	A	218	LEU	0	0.005	-0.004	40.154	0.135	0.135	0.000	0.000	0.000	0.000
212	A	219	GLY	0	-0.030	-0.011	44.262	0.071	0.071	0.000	0.000	0.000	0.000
213	A	220	ASN	0	-0.015	-0.016	44.530	-0.131	-0.131	0.000	0.000	0.000	0.000
214	A	221	LEU	0	0.037	0.017	39.281	-0.075	-0.075	0.000	0.000	0.000	0.000
215	A	222	ILE	0	0.028	0.027	37.990	0.175	0.175	0.000	0.000	0.000	0.000
216	A	223	PRO	0	0.023	-0.003	41.792	-0.089	-0.089	0.000	0.000	0.000	0.000
217	A	224	ARG	1	0.867	0.899	34.066	8.249	8.249	0.000	0.000	0.000	0.000
218	A	225	HIS	0	0.044	0.014	35.018	0.033	0.033	0.000	0.000	0.000	0.000
219	A	226	GLN	0	0.041	0.025	38.938	0.013	0.013	0.000	0.000	0.000	0.000
220	A	227	GLU	-1	-0.930	-0.972	41.566	-6.852	-6.852	0.000	0.000	0.000	0.000
221	A	228	LEU	0	-0.044	-0.025	35.060	0.018	0.018	0.000	0.000	0.000	0.000
222	A	229	PHE	0	0.018	0.011	38.675	-0.024	-0.024	0.000	0.000	0.000	0.000
223	A	230	ASN	0	-0.003	-0.017	39.937	0.089	0.089	0.000	0.000	0.000	0.000
224	A	231	LYS	1	0.858	0.933	40.221	7.149	7.149	0.000	0.000	0.000	0.000
225	A	232	ASN	0	0.026	0.031	34.926	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	233	PRO	0	0.003	-0.014	38.079	0.093	0.093	0.000	0.000	0.000	0.000
227	A	234	VAL	0	-0.023	0.002	35.498	0.120	0.120	0.000	0.000	0.000	0.000
228	A	235	PHE	0	0.020	0.012	36.306	0.029	0.029	0.000	0.000	0.000	0.000
229	A	236	ALA	0	0.000	0.005	41.244	0.183	0.183	0.000	0.000	0.000	0.000
230	A	237	GLY	0	-0.028	-0.013	44.193	0.021	0.021	0.000	0.000	0.000	0.000
231	A	238	VAL	0	-0.011	0.004	43.183	0.110	0.110	0.000	0.000	0.000	0.000
232	A	239	ARG	1	0.865	0.926	45.508	6.298	6.298	0.000	0.000	0.000	0.000
233	A	240	LEU	0	0.038	0.032	40.811	-0.043	-0.043	0.000	0.000	0.000	0.000
234	A	241	PRO	0	-0.015	0.002	44.638	0.132	0.132	0.000	0.000	0.000	0.000
235	A	242	GLU	-1	-0.841	-0.916	47.554	-5.619	-5.619	0.000	0.000	0.000	0.000
236	A	243	ILE	0	-0.043	-0.020	46.798	0.102	0.102	0.000	0.000	0.000	0.000
237	A	244	LYS	1	0.823	0.894	50.131	5.476	5.476	0.000	0.000	0.000	0.000
238	A	245	GLU	-1	-0.949	-0.969	53.088	-5.380	-5.380	0.000	0.000	0.000	0.000
239	A	246	ARG	1	0.878	0.931	46.776	6.285	6.285	0.000	0.000	0.000	0.000
240	A	247	GLU	-1	-0.892	-0.943	47.920	-6.009	-6.009	0.000	0.000	0.000	0.000
241	A	248	PRO	0	-0.030	-0.015	47.081	-0.150	-0.150	0.000	0.000	0.000	0.000
242	A	249	LEU	0	0.077	0.047	41.555	0.054	0.054	0.000	0.000	0.000	0.000
243	A	250	GLU	-1	-0.792	-0.896	45.877	-6.364	-6.364	0.000	0.000	0.000	0.000
244	A	251	ARG	1	0.825	0.901	49.042	5.932	5.932	0.000	0.000	0.000	0.000
245	A	252	ARG	1	0.847	0.918	41.585	7.025	7.025	0.000	0.000	0.000	0.000
246	A	253	TYR	0	-0.044	-0.053	42.225	-0.028	-0.028	0.000	0.000	0.000	0.000
247	A	254	PRO	0	-0.001	0.002	47.671	-0.019	-0.019	0.000	0.000	0.000	0.000
248	A	255	LYS	1	0.857	0.913	49.400	5.809	5.809	0.000	0.000	0.000	0.000
249	A	256	LEU	0	0.042	0.041	43.400	-0.032	-0.032	0.000	0.000	0.000	0.000
250	A	257	SER	0	0.020	0.009	46.311	0.085	0.085	0.000	0.000	0.000	0.000
251	A	258	GLU	-1	-0.896	-0.965	46.459	-6.067	-6.067	0.000	0.000	0.000	0.000
252	A	259	VAL	0	0.002	0.011	43.289	-0.090	-0.090	0.000	0.000	0.000	0.000
253	A	260	VAL	0	0.033	0.020	41.005	-0.167	-0.167	0.000	0.000	0.000	0.000
254	A	261	ILE	0	0.010	0.008	41.823	-0.152	-0.152	0.000	0.000	0.000	0.000
255	A	262	ASP	-1	-0.813	-0.887	43.258	-7.031	-7.031	0.000	0.000	0.000	0.000
256	A	263	LEU	0	0.019	0.021	36.727	-0.107	-0.107	0.000	0.000	0.000	0.000
257	A	264	ALA	0	0.055	0.027	38.477	-0.188	-0.188	0.000	0.000	0.000	0.000
258	A	265	LYS	1	0.839	0.893	39.045	6.401	6.401	0.000	0.000	0.000	0.000
259	A	266	LYS	1	0.786	0.883	39.122	7.038	7.038	0.000	0.000	0.000	0.000
260	A	267	CYS	0	-0.051	-0.013	34.843	-0.186	-0.186	0.000	0.000	0.000	0.000
261	A	268	LEU	0	-0.018	-0.008	35.459	-0.179	-0.179	0.000	0.000	0.000	0.000
262	A	269	HIS	0	0.063	0.035	37.851	0.151	0.151	0.000	0.000	0.000	0.000
263	A	270	ILE	0	0.017	0.008	37.950	-0.225	-0.225	0.000	0.000	0.000	0.000
264	A	271	ASP	-1	-0.871	-0.937	38.707	-7.577	-7.577	0.000	0.000	0.000	0.000
265	A	272	PRO	0	-0.009	-0.013	33.723	-0.026	-0.026	0.000	0.000	0.000	0.000
266	A	273	ASP	-1	-0.928	-0.961	34.952	-8.543	-8.543	0.000	0.000	0.000	0.000
267	A	274	LYS	1	0.775	0.877	36.714	7.219	7.219	0.000	0.000	0.000	0.000
268	A	275	ARG	1	0.711	0.839	32.747	8.676	8.676	0.000	0.000	0.000	0.000
269	A	276	PRO	0	0.002	0.011	35.275	-0.082	-0.082	0.000	0.000	0.000	0.000
270	A	277	PHE	0	-0.011	-0.012	31.096	-0.312	-0.312	0.000	0.000	0.000	0.000
271	A	278	CYS	0	-0.027	-0.008	27.282	0.175	0.175	0.000	0.000	0.000	0.000
272	A	279	ALA	0	0.034	0.005	29.721	0.115	0.115	0.000	0.000	0.000	0.000
273	A	280	GLU	-1	-0.855	-0.922	31.365	-8.346	-8.346	0.000	0.000	0.000	0.000
274	A	281	LEU	0	-0.017	-0.004	32.020	0.269	0.269	0.000	0.000	0.000	0.000
275	A	282	LEU	0	0.003	0.006	30.858	0.201	0.201	0.000	0.000	0.000	0.000
276	A	283	HIS	0	-0.075	-0.032	34.846	0.129	0.129	0.000	0.000	0.000	0.000
277	A	284	HIS	0	-0.016	-0.006	38.269	0.138	0.138	0.000	0.000	0.000	0.000
278	A	285	ASP	-1	-0.828	-0.916	40.264	-6.921	-6.921	0.000	0.000	0.000	0.000
279	A	286	PHE	0	-0.020	-0.019	37.133	0.039	0.039	0.000	0.000	0.000	0.000
280	A	287	PHE	0	-0.036	-0.013	34.792	-0.083	-0.083	0.000	0.000	0.000	0.000
281	A	288	GLN	0	-0.033	-0.026	38.265	0.088	0.088	0.000	0.000	0.000	0.000
282	A	289	MET	0	-0.023	-0.007	41.744	0.134	0.134	0.000	0.000	0.000	0.000
283	A	290	ASP	-1	-0.913	-0.951	43.511	-6.682	-6.682	0.000	0.000	0.000	0.000
284	A	291	GLY	0	0.031	0.028	42.679	-0.026	-0.026	0.000	0.000	0.000	0.000
285	A	292	PHE	0	-0.037	-0.009	35.675	-0.159	-0.159	0.000	0.000	0.000	0.000
286	A	293	ALA	0	0.034	0.006	36.576	-0.195	-0.195	0.000	0.000	0.000	0.000
287	A	294	GLU	-1	-0.938	-0.954	36.087	-7.768	-7.768	0.000	0.000	0.000	0.000
288	A	295	ARG	1	0.895	0.929	37.252	7.120	7.120	0.000	0.000	0.000	0.000
289	A	296	PHE	0	0.011	-0.001	31.896	-0.146	-0.146	0.000	0.000	0.000	0.000
290	A	297	SER	0	-0.031	-0.033	32.683	-0.359	-0.359	0.000	0.000	0.000	0.000
291	A	298	GLN	0	-0.034	-0.027	32.789	-0.279	-0.279	0.000	0.000	0.000	0.000
292	A	299	GLU	-1	-0.852	-0.913	34.141	-8.684	-8.684	0.000	0.000	0.000	0.000
293	A	300	LEU	0	-0.038	-0.025	28.885	-0.207	-0.207	0.000	0.000	0.000	0.000
294	A	301	GLN	0	-0.113	-0.052	29.158	-0.343	-0.343	0.000	0.000	0.000	0.000
295	A	302	LEU	-1	-0.974	-0.955	30.460	-9.785	-9.785	0.000	0.000	0.000	0.000

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